/Bare_ion/Amide-N-prot/TDDFT_VGFC Cyclopropylfentanyl

JOB |

Atomic coordinates [Å]

55
/Bare_ion/Amide-N-prot/TDDFT_VGFC Cyclopropylfentanyl_AmideNprot
O	2.470531	0.538218	2.268159
N	1.177834	0.533362	0.323012
N	-0.797779	2.183004	-0.709354
C	0.668445	-1.022047	2.209270
C	0.358595	-1.023080	3.700839
C	1.280937	-2.035533	3.159413
C	1.716333	1.929780	0.053920
C	0.911655	2.910084	0.906789
C	1.571381	2.287485	-1.416189
C	1.536750	0.042617	1.729309
C	-0.447866	3.223704	0.257967
C	0.100637	2.270627	-1.863603
C	-2.195049	2.271815	-1.133886
C	1.579421	-0.515770	-0.628420
C	-3.160737	1.573158	-0.183564
C	0.586134	-1.183517	-1.320156
C	2.919645	-0.829762	-0.775549
C	-2.997301	0.073806	-0.167352
C	0.950279	-2.188444	-2.202680
C	3.268674	-1.833992	-1.663635
C	2.287628	-2.509899	-2.376500
C	-2.682009	-0.605692	1.003151
C	-3.190375	-0.672095	-1.330489
C	-2.561618	-1.990780	1.015963
C	-3.061362	-2.051213	-1.324905
C	-2.742083	-2.717792	-0.148810
H	-0.099707	-1.361688	1.531371
H	-0.646937	-1.315483	3.967097
H	0.778238	-0.210333	4.276583
H	0.933852	-3.051187	3.038782
H	2.336198	-1.919794	3.361451
H	2.758854	1.915225	0.359176
H	1.500377	3.820081	1.014594
H	0.783932	2.518981	1.916241
H	2.172570	1.634563	-2.046304
H	1.993447	3.287593	-1.520354
H	-1.221752	3.274228	1.021887
H	-0.425899	4.205640	-0.235966
H	-0.117609	3.168038	-2.458183
H	-0.091234	1.407633	-2.502163
H	-2.271858	1.808698	-2.118647
H	-2.486155	3.322700	-1.263234
H	-4.177604	1.822811	-0.495248
H	-3.050708	1.967696	0.828634
H	-0.458541	-0.930448	-1.171867
H	3.680257	-0.307944	-0.208501
H	0.182917	-2.719652	-2.749584
H	4.310977	-2.091240	-1.794911
H	2.568854	-3.294244	-3.066468
H	-2.555633	-0.046968	1.924470
H	-3.466415	-0.170691	-2.251243
H	-2.344794	-2.505405	1.944647
H	-3.229096	-2.610615	-2.236529
H	-2.656490	-3.796410	-0.138675
H	0.150546	0.660435	0.219779

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	1.186561
N2	H55	1.040252
N2	C14	1.472132
N2	C7	1.520650
N2	C10	1.532097
N3	C11	1.463286
N3	C13	1.463037
N3	C12	1.465305
C4	C6	1.518246
C4	C5	1.523413
C4	C10	1.455275
C4	H27	1.079333
C5	C6	1.472725
C5	H29	1.080805
C5	H28	1.080503
C6	H31	1.080644
C6	H30	1.080080
C7	H32	1.086390
C7	C9	1.519929
C7	C8	1.528361
C8	H33	1.089179
C8	H34	1.090077
C8	C11	1.538709
C9	H36	1.090507
C9	H35	1.088476
C9	C12	1.537385
C11	H37	1.088589
C11	H38	1.099386
C12	H39	1.098409
C12	H40	1.090565
C13	H42	1.098104
C13	H41	1.090931
C13	C15	1.524397
C14	C16	1.382391
C14	C17	1.384355
C15	C18	1.508320
C15	H43	1.092471
C15	H44	1.091930
C16	C19	1.386120
C16	H45	1.085071
C17	C20	1.385278
C17	H46	1.082759
C18	C23	1.395182
C18	C22	1.389678
C19	C21	1.386380
C19	H47	1.081726
C20	H48	1.081575
C20	C21	1.388336
C21	H49	1.081823
C22	H50	1.084883
C22	C24	1.390369
C23	C25	1.385151
C23	H51	1.084155
C24	H52	1.083654
C24	C26	1.384850
C25	C26	1.389052
C25	H53	1.082647
C26	H54	1.082056

Total SCF energy

	Value	Units
Total Energy	-1078.47740394	Eh
Nuclear Repulsion	2516.30096832	Eh
Electronic Energy	-3594.77837226	Eh
One Electron Energy	-6439.85169661	Eh
Two Electron Energy	2845.07332434	Eh
Potential Energy	-2151.91499485	Eh
Kinetic Energy	1073.43759091	Eh
Virial Ratio	2.00469502

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.79242	5.39008	0.59766
y	7.98073	-7.66876	0.31197
z	-0.76899	0.51998	-0.24901
μ [Debye]			1.82679

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	-39.633876	0.00	0	0.0000
1	singlet	-39.441742	5.23	42168	237.147	1.01E-02	6.06E-02	-1.53E-01	-2.28E-01	2.82E-01
2	singlet	-39.433455	5.45	43987	227.341	2.24E-03	-1.12E-02	-5.21E-02	-1.18E-01	1.29E-01
3	singlet	-39.432692	5.47	44155	226.479	3.07E-03	1.48E-01	2.31E-02	2.06E-02	1.51E-01
4	singlet	-39.411137	6.06	48885	204.562	3.00E-02	-6.39E-02	1.01E-01	4.33E-01	4.49E-01
5	singlet	-39.409421	6.11	49262	202.999	1.34E-02	-1.75E-02	2.36E-01	1.83E-01	3.00E-01
6	singlet	-39.407937	6.15	49588	201.665	4.28E-03	-1.15E-01	1.07E-01	-6.07E-02	1.68E-01
7	singlet	-39.396397	6.46	52121	191.865	3.56E-02	-3.68E-01	1.67E-01	2.47E-01	4.74E-01
8	singlet	-39.392268	6.57	53027	188.586	8.72E-02	1.38E-01	-2.01E-01	-6.94E-01	7.36E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.23Osc. strength : 1.01E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-14.8662	94a	-2.6939	1.18
83a	-14.8176	94a	-2.6939	10.23
83a	-14.8176	96a	-1.5289	2.21
86a	-14.4803	94a	-2.6939	4.04
87a	-14.3275	94a	-2.6939	28.4
87a	-14.3275	96a	-1.5289	6.22
88a	-14.2506	94a	-2.6939	4.07
90a	-12.8542	94a	-2.6939	21
91a	-12.2786	94a	-2.6939	1.88
92a	-12.1503	94a	-2.6939	9.66

2 singlet∆E (eV): 5.45Osc. strength : 2.24E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-12.2786	96a	-1.5289	1.7
91a	-12.2786	97a	-1.3774	3.73
91a	-12.2786	98a	-1.1503	19.93
92a	-12.1503	98a	-1.1503	10.44
93a	-11.9718	96a	-1.5289	1.18
93a	-11.9718	97a	-1.3774	50.77
93a	-11.9718	98a	-1.1503	4.87

3 singlet∆E (eV): 5.47Osc. strength : 3.07E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.9092	94a	-2.6939	32.77
89a	-12.9092	95a	-1.9557	4.63
89a	-12.9092	96a	-1.5289	14.42
90a	-12.8542	95a	-1.9557	33.9
90a	-12.8542	96a	-1.5289	4.36
93a	-11.9718	97a	-1.3774	1.48

4 singlet∆E (eV): 6.06Osc. strength : 3.00E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-14.8176	94a	-2.6939	1.31
87a	-14.3275	94a	-2.6939	3.01
88a	-14.2506	94a	-2.6939	2.14
89a	-12.9092	95a	-1.9557	19.03
89a	-12.9092	96a	-1.5289	1.9
90a	-12.8542	94a	-2.6939	42.39
90a	-12.8542	95a	-1.9557	3.68
90a	-12.8542	96a	-1.5289	8.86
91a	-12.2786	97a	-1.3774	1.06
92a	-12.1503	94a	-2.6939	4.82

5 singlet∆E (eV): 6.11Osc. strength : 1.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.9092	95a	-1.9557	1.53
90a	-12.8542	94a	-2.6939	2.47
91a	-12.2786	97a	-1.3774	23.2
91a	-12.2786	98a	-1.1503	2.14
92a	-12.1503	97a	-1.3774	13.43
93a	-11.9718	95a	-1.9557	1.04
93a	-11.9718	96a	-1.5289	3.52
93a	-11.9718	97a	-1.3774	5.95
93a	-11.9718	98a	-1.1503	40.25

6 singlet∆E (eV): 6.15Osc. strength : 4.28E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-14.8176	94a	-2.6939	1.31
87a	-14.3275	94a	-2.6939	5.7
89a	-12.9092	95a	-1.9557	1.14
90a	-12.8542	96a	-1.5289	1.72
91a	-12.2786	94a	-2.6939	20.45
92a	-12.1503	94a	-2.6939	58.98
93a	-11.9718	94a	-2.6939	2.64

7 singlet∆E (eV): 6.46Osc. strength : 3.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-12.8542	95a	-1.9557	2.92
91a	-12.2786	94a	-2.6939	3.69
93a	-11.9718	94a	-2.6939	87.41

8 singlet∆E (eV): 6.57Osc. strength : 8.72E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-14.8176	94a	-2.6939	1.77
88a	-14.2506	94a	-2.6939	11.74
88a	-14.2506	96a	-1.5289	1.68
89a	-12.9092	94a	-2.6939	1.63
89a	-12.9092	95a	-1.9557	24.44
90a	-12.8542	94a	-2.6939	6.9
90a	-12.8542	96a	-1.5289	3.25
91a	-12.2786	94a	-2.6939	30.94
91a	-12.2786	98a	-1.1503	1.16
92a	-12.1503	94a	-2.6939	7.24

Final results


Total Energy	-1078.47740394	Eh
Dispersion correction	-0.03686744	Eh
Final Single Point Energy	-1078.32213738	Eh
Nuclear Repulsion	2516.30096832	Eh

Report data

This HTML file

Title:	/Bare_ion/Amide-N-prot/TDDFT_VGFC Cyclopropylfentanyl_AmideNprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451611
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C23H29N2O
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO