bitertanol_RR_CONF66_octanol

Title:	bitertanol_RR_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210587
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF66_octanol
O	-3.570050	-1.231968	-1.491804
O	-1.058893	-1.121947	-0.457380
N	-2.057404	0.959549	-0.136319
N	-2.349944	1.335132	-1.386785
N	-1.943519	3.124707	-0.111170
C	-4.636369	-0.676907	0.658681
C	-3.376458	-1.158762	-0.104971
C	-2.061451	-0.438097	0.239721
C	-4.355153	-0.631793	2.161625
C	-5.164146	0.682897	0.195351
C	-5.729417	-1.721088	0.403588
C	0.253758	-0.845412	-0.243545
C	-1.815508	2.041229	0.612540
C	0.759487	-0.177860	0.864547
C	1.129491	-1.309237	-1.221165
C	-2.271046	2.639062	-1.325119
C	3.019872	-0.423858	0.007927
C	2.127857	0.028566	0.976343
C	2.489198	-1.105542	-1.090186
C	4.472526	-0.192152	0.132580
C	5.102929	-0.228277	1.378098
C	5.252483	0.070329	-0.995692
C	6.467340	-0.007025	1.491620
C	6.617448	0.287249	-0.882865
C	7.231515	0.250715	0.361608
H	-3.202480	-2.188279	0.231133
H	-1.901134	-0.473880	1.320279
H	-3.914187	-1.564384	2.523010
H	-3.688168	0.185116	2.445410
H	-5.283915	-0.479409	2.714521
H	-5.344189	0.714857	-0.880397
H	-4.510967	1.515726	0.456524
H	-6.122638	0.883785	0.678816
H	-5.992299	-1.786523	-0.652612
H	-6.637677	-1.463764	0.951878
H	-5.421534	-2.716957	0.731985
H	-3.474650	-0.347583	-1.872937
H	-1.563812	1.992471	1.660686
H	0.123908	0.183540	1.660879
H	0.738481	-1.841486	-2.079220
H	-2.453491	3.262727	-2.186077
H	2.492867	0.574829	1.836847
H	3.146582	-1.500939	-1.854185
H	4.528279	-0.450839	2.268822
H	4.788706	0.126119	-1.972899
H	6.935570	-0.044746	2.466876
H	7.201257	0.493021	-1.770911
H	8.296657	0.421204	0.449981

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.402192
O1	H37	0.967729
O2	C8	1.399544
O2	C12	1.358400
N3	C8	1.447355
N3	N4	1.338024
N3	C13	1.337660
N4	C16	1.307769
N5	C16	1.347886
N5	C13	1.309224
C6	C7	1.550072
C6	C11	1.533017
C6	C10	1.530454
C6	C9	1.529692
C7	C8	1.538640
C7	H26	1.096877
C8	H27	1.092972
C9	H28	1.093058
C9	H29	1.092128
C9	H30	1.091565
C10	H33	1.092154
C10	H31	1.091179
C10	H32	1.090164
C11	H36	1.092882
C11	H35	1.091684
C11	H34	1.090389
C12	C15	1.392043
C12	C14	1.388976
C13	H38	1.079045
C14	C18	1.388361
C14	H39	1.081071
C15	C19	1.381105
C15	H40	1.082791
C16	H41	1.078653
C17	C20	1.476289
C17	C19	1.397197
C17	C18	1.392195
C18	H42	1.082637
C19	H43	1.082676
C20	C22	1.396505
C20	C21	1.396434
C21	C23	1.386888
C21	H44	1.083119
C22	C24	1.386692
C22	H45	1.083114
C23	C25	1.388280
C23	H46	1.082491
C24	C25	1.388210
C24	H47	1.082497
C25	H48	1.082314

Solvation input


CPCM Dielectric	-0.03264786Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78511662	Eh
Nuclear Repulsion	2142.73748779	Eh
Electronic Energy	-3233.52260441	Eh
One Electron Energy	-5738.07770192	Eh
Two Electron Energy	2504.55509752	Eh
Potential Energy	-2176.78912266	Eh
Kinetic Energy	1086.00400604	Eh
Virial Ratio	2.00440248
Dispersion correction	-0.024667755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.16967	20.22946	0.05980
y	-4.14749	4.10624	-0.04124
z	8.61510	-6.96004	1.65506
μ [Debye]			4.21088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78511662	Eh
Final Single Point Energy	-1090.80978437
CPCM Dielectric	-0.03264786	Eh
Nuclear Repulsion	2142.73748779	Eh
Dispersion correction	-0.024667755	Eh

Report data

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