/Bare_ion/O-prot/TDDFT_VGFC Cyclopropylfentanyl

JOB |

Atomic coordinates [Å]

55
/Bare_ion/O-prot/TDDFT_VGFC Cyclopropylfentanyl_Oprot
O	2.649071	-0.003669	2.985773
N	1.784718	-0.018003	0.936167
N	-2.260294	-1.087759	1.311131
C	3.985210	0.980872	1.227831
C	5.314053	0.704505	1.906600
C	4.650677	2.013784	2.121504
C	0.546847	-0.674685	1.481893
C	-0.058380	-1.631514	0.463115
C	-0.452081	0.393112	1.922099
C	2.777764	0.304268	1.709940
C	-1.369696	-2.186432	1.014855
C	-1.750239	-0.268017	2.383988
C	-3.673465	-1.412872	1.358168
C	1.814108	0.331058	-0.471380
C	-4.220726	-1.743536	-0.040315
C	2.361181	-0.565968	-1.376958
C	1.263832	1.534038	-0.884506
C	-3.738126	-0.749058	-1.068876
C	2.352654	-0.249038	-2.727966
C	1.254754	1.839675	-2.239774
C	1.795700	0.950142	-3.158676
C	-4.166650	0.576358	-1.029879
C	-2.808555	-1.116053	-2.037124
C	-3.664726	1.513933	-1.921731
C	-2.299438	-0.182007	-2.932366
C	-2.721922	1.139085	-2.873207
H	4.001525	1.164281	0.165057
H	6.171549	0.655548	1.248864
H	5.344384	-0.017145	2.716110
H	5.041956	2.886703	1.616466
H	4.196717	2.225900	3.083192
H	0.869575	-1.247329	2.351963
H	0.640084	-2.443555	0.242114
H	-0.288514	-1.105654	-0.464825
H	-0.690707	1.038508	1.073833
H	-0.022238	1.002431	2.722429
H	-1.819779	-2.829384	0.259065
H	-1.180699	-2.815909	1.904696
H	-1.570862	-0.845623	3.310539
H	-2.479983	0.507976	2.622139
H	-4.192272	-0.528613	1.736586
H	-3.899847	-2.239329	2.051696
H	-5.313058	-1.747147	0.012815
H	-3.925806	-2.752397	-0.339632
H	2.781292	-1.502449	-1.028072
H	0.847208	2.223092	-0.160030
H	2.776838	-0.942150	-3.444818
H	0.820510	2.774041	-2.574556
H	1.784847	1.191377	-4.215191
H	-4.904538	0.879590	-0.292817
H	-2.479389	-2.149512	-2.096640
H	-4.017446	2.538988	-1.881708
H	-1.579449	-0.490681	-3.683264
H	-2.337365	1.869045	-3.577321
H	3.437952	0.229906	3.491235

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C10	1.318763
O1	H55	0.965599
N2	C10	1.299509
N2	C7	1.503786
N2	C14	1.450481
N3	C13	1.450849
N3	C11	1.445001
N3	C12	1.443314
C4	H27	1.078607
C4	C6	1.519344
C4	C5	1.517541
C4	C10	1.465656
C5	H28	1.081810
C5	C6	1.483396
C5	H29	1.084899
C6	H30	1.081735
C6	H31	1.084397
C7	C8	1.523066
C7	H32	1.090457
C7	C9	1.527033
C8	H33	1.093665
C8	C11	1.527056
C8	H34	1.091129
C9	C12	1.528282
C9	H35	1.092261
C9	H36	1.093875
C11	H37	1.089578
C11	H38	1.106245
C12	H40	1.091516
C12	H39	1.106482
C13	H42	1.102389
C13	C15	1.537722
C13	H41	1.092829
C14	C16	1.387089
C14	C17	1.385871
C15	C18	1.509910
C15	H43	1.093629
C15	H44	1.092872
C16	H45	1.084072
C16	C19	1.387710
C17	H46	1.083160
C17	C20	1.389334
C18	C22	1.393514
C18	C23	1.391507
C19	H47	1.083611
C19	C21	1.390590
C20	H48	1.083368
C20	C21	1.388622
C21	H49	1.083760
C22	H50	1.086135
C22	C24	1.387939
C23	H51	1.086246
C23	C25	1.390360
C24	H52	1.084782
C24	C26	1.390934
C25	H53	1.085132
C25	C26	1.388264
C26	H54	1.084667

Total SCF energy

	Value	Units
Total Energy	-1078.48108662	Eh
Nuclear Repulsion	2411.21857486	Eh
Electronic Energy	-3489.69966149	Eh
One Electron Energy	-6231.64467275	Eh
Two Electron Energy	2741.94501126	Eh
Potential Energy	-2151.72713123	Eh
Kinetic Energy	1073.24604460	Eh
Virial Ratio	2.00487777

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82809	5.99993	4.17184
y	-2.32296	2.99015	0.66719
z	6.48298	-4.59855	1.88443
μ [Debye]			11.75852

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-39.634011	0.00	0	0.0000
1	singlet	-39.443152	5.19	41889	238.730	2.09E-03	-1.20E-01	-2.45E-02	-3.72E-02	1.28E-01
2	singlet	-39.434297	5.43	43832	228.145	1.70E-03	5.61E-02	-9.82E-02	2.22E-03	1.13E-01
3	singlet	-39.432379	5.49	44253	225.975	9.21E-04	4.80E-02	-6.27E-02	-2.46E-02	8.28E-02
4	singlet	-39.413585	6.00	48378	206.709	5.10E-03	-1.63E-01	4.55E-02	7.72E-02	1.86E-01
5	singlet	-39.412012	6.04	48723	205.244	7.52E-03	3.09E-02	2.21E-01	-2.51E-02	2.25E-01
6	singlet	-39.410871	6.07	48973	204.194	7.83E-03	-1.20E-02	-1.37E-01	1.83E-01	2.29E-01
7	singlet	-39.409612	6.11	49250	203.049	3.48E-03	-6.00E-02	4.52E-02	-1.32E-01	1.52E-01
8	singlet	-39.406947	6.18	49835	200.666	3.90E-03	-1.02E-01	2.29E-02	-1.21E-01	1.60E-01
9	singlet	-39.400336	6.36	51286	194.988	7.52E-04	1.45E-02	5.39E-02	4.13E-02	6.94E-02
10	singlet	-39.399801	6.37	51403	194.543	2.21E-03	6.81E-02	-7.94E-02	-5.66E-02	1.19E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.19Osc. strength : 2.09E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-11.0548	94a	-2.7262	8.42
93a	-10.7151	94a	-2.7262	89.79

2 singlet∆E (eV): 5.43Osc. strength : 1.70E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-11.2652	98a	-0.3448	14.97
91a	-11.2652	99a	-0.2221	23.16
92a	-11.0548	98a	-0.3448	25.1
92a	-11.0548	99a	-0.2221	13.9
93a	-10.7151	98a	-0.3448	13.91
93a	-10.7151	99a	-0.2221	4.05

3 singlet∆E (eV): 5.49Osc. strength : 9.21E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7908	94a	-2.7262	12.57
89a	-12.7908	95a	-1.8939	14.09
89a	-12.7908	96a	-1.6890	21.88
90a	-12.7516	94a	-2.7262	5.7
90a	-12.7516	95a	-1.8939	29.6
90a	-12.7516	96a	-1.6890	11.24

4 singlet∆E (eV): 6.00Osc. strength : 5.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7908	94a	-2.7262	14.62
89a	-12.7908	96a	-1.6890	6.84
90a	-12.7516	94a	-2.7262	33.5
90a	-12.7516	95a	-1.8939	8.83
91a	-11.2652	98a	-0.3448	1.9
92a	-11.0548	94a	-2.7262	14.51
92a	-11.0548	96a	-1.6890	1.23
92a	-11.0548	98a	-0.3448	2.02
92a	-11.0548	99a	-0.2221	2.41
93a	-10.7151	94a	-2.7262	1.39

5 singlet∆E (eV): 6.04Osc. strength : 7.52E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7908	94a	-2.7262	37.01
89a	-12.7908	95a	-1.8939	7.01
90a	-12.7516	94a	-2.7262	1.12
90a	-12.7516	96a	-1.6890	6.58
91a	-11.2652	98a	-0.3448	5.87
91a	-11.2652	99a	-0.2221	2.85
92a	-11.0548	94a	-2.7262	10.45
92a	-11.0548	96a	-1.6890	2.88
92a	-11.0548	98a	-0.3448	4.54
92a	-11.0548	99a	-0.2221	5.57

6 singlet∆E (eV): 6.07Osc. strength : 7.83E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7908	94a	-2.7262	1.63
89a	-12.7908	95a	-1.8939	2.44
89a	-12.7908	96a	-1.6890	2
90a	-12.7516	94a	-2.7262	5.13
90a	-12.7516	95a	-1.8939	2.39
90a	-12.7516	96a	-1.6890	1.24
91a	-11.2652	98a	-0.3448	3.9
92a	-11.0548	94a	-2.7262	1.36
92a	-11.0548	98a	-0.3448	1.92
92a	-11.0548	99a	-0.2221	3.34

Warning: Σc²_i < 50 %

7 singlet∆E (eV): 6.11Osc. strength : 3.48E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7908	94a	-2.7262	10.6
89a	-12.7908	95a	-1.8939	7.67
90a	-12.7516	94a	-2.7262	6.62
90a	-12.7516	95a	-1.8939	1.49
90a	-12.7516	96a	-1.6890	5.56
91a	-11.2652	98a	-0.3448	9.46
91a	-11.2652	99a	-0.2221	3.82
92a	-11.0548	94a	-2.7262	1.48
92a	-11.0548	98a	-0.3448	5.7
92a	-11.0548	99a	-0.2221	7.11

8 singlet∆E (eV): 6.18Osc. strength : 3.90E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7908	95a	-1.8939	8.94
89a	-12.7908	96a	-1.6890	2.29
90a	-12.7516	94a	-2.7262	5.94
90a	-12.7516	95a	-1.8939	4.4
90a	-12.7516	96a	-1.6890	5.4
91a	-11.2652	98a	-0.3448	3.4
92a	-11.0548	94a	-2.7262	49.38
92a	-11.0548	95a	-1.8939	1.19
92a	-11.0548	96a	-1.6890	1.44
92a	-11.0548	98a	-0.3448	1.38

9 singlet∆E (eV): 6.36Osc. strength : 7.52E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7908	94a	-2.7262	1.54
89a	-12.7908	95a	-1.8939	1.12
90a	-12.7516	94a	-2.7262	1.02
91a	-11.2652	94a	-2.7262	3.08
91a	-11.2652	98a	-0.3448	1.34
92a	-11.0548	94a	-2.7262	5.85
92a	-11.0548	98a	-0.3448	1.66
92a	-11.0548	99a	-0.2221	1.91
93a	-10.7151	96a	-1.6890	76.01

10 singlet∆E (eV): 6.37Osc. strength : 2.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-11.2652	94a	-2.7262	83.13
91a	-11.2652	96a	-1.6890	9.07
93a	-10.7151	96a	-1.6890	3.67

Final results


Total Energy	-1078.48108662	Eh
Dispersion correction	-0.03192138	Eh
Final Single Point Energy	-1078.32214862	Eh
Nuclear Repulsion	2411.21857486	Eh

Report data

This HTML file

Title:	/Bare_ion/O-prot/TDDFT_VGFC Cyclopropylfentanyl_Oprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451671
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C23H29N2O
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO