butachlor_CONF1197_octanol

Title:	butachlor_CONF1197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368769
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
butachlor_CONF1197_octanol
Cl	-2.927318	1.598258	2.191401
O	2.253845	0.508908	0.119038
O	0.059509	2.588973	1.527461
N	0.019169	0.474267	0.720122
C	-0.605368	-0.538204	-0.072198
C	-1.166516	-1.647470	0.576759
C	-0.582773	-0.436337	-1.469402
C	-1.211786	-1.765896	2.079941
C	-0.043493	0.758405	-2.213663
C	1.366506	0.209262	1.157363
C	-1.685066	-2.673274	-0.207447
C	-1.118486	-1.486104	-2.211439
C	4.441700	0.359352	-0.820933
C	3.600452	0.211131	0.429663
C	-1.657033	-2.598097	-1.589897
C	-0.544501	1.680046	0.989991
C	4.108664	-0.650499	-1.913448
C	-2.585061	-2.147202	2.622282
C	-1.135789	1.536832	-2.942947
C	-2.017223	1.843308	0.665376
C	4.953304	-0.457038	-3.163199
H	-0.902466	-0.830014	2.543370
H	-0.480601	-2.514499	2.399283
H	0.688207	0.408414	-2.946858
H	0.496892	1.431342	-1.552151
H	1.437509	-0.850647	1.428403
H	1.578348	0.797350	2.055256
H	-2.111580	-3.548272	0.267009
H	-1.102551	-1.431245	-3.293716
H	5.489333	0.246815	-0.527287
H	4.341597	1.379088	-1.206103
H	3.686460	-0.813352	0.819051
H	3.966406	0.883462	1.217005
H	-2.056727	-3.410384	-2.183712
H	4.257729	-1.662012	-1.523716
H	3.051070	-0.579695	-2.179449
H	-2.893579	-3.144667	2.309875
H	-3.349317	-1.442240	2.295698
H	-2.572551	-2.141046	3.712784
H	-1.654402	0.916873	-3.675030
H	-0.705554	2.384408	-3.478038
H	-1.883500	1.928742	-2.252515
H	-2.202853	2.860176	0.329465
H	-2.411653	1.143782	-0.063220
H	4.791706	0.528678	-3.602838
H	4.711867	-1.198507	-3.925876
H	6.018741	-0.547150	-2.943855

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.793621
O2	C14	1.413686
O2	C10	1.398312
O3	C16	1.216491
N4	C16	1.358108
N4	C10	1.441084
N4	C5	1.429306
C5	C7	1.401095
C5	C6	1.402321
C6	C8	1.508519
C6	C11	1.391455
C7	C12	1.392702
C7	C9	1.507367
C8	C18	1.524930
C8	H22	1.089183
C8	H23	1.094083
C9	H24	1.093368
C9	H25	1.087409
C9	C19	1.526733
C10	H26	1.096317
C10	H27	1.094046
C11	C15	1.384776
C11	H28	1.082887
C12	H29	1.083784
C12	C15	1.383068
C13	H30	1.093813
C13	H31	1.094641
C13	C14	1.514483
C13	C17	1.524566
C14	H32	1.099357
C14	H33	1.098116
C15	H34	1.082673
C16	C20	1.516885
C17	H35	1.094198
C17	H36	1.092829
C17	C21	1.520763
C18	H39	1.090591
C18	H38	1.089824
C18	H37	1.089825
C19	H41	1.090784
C19	H42	1.090579
C19	H40	1.090529
C20	H43	1.086883
C20	H44	1.084326
C21	H46	1.090754
C21	H47	1.091507
C21	H45	1.091344

Solvation input


CPCM Dielectric	-0.02617609Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99962306	Eh
Nuclear Repulsion	1956.75306506	Eh
Electronic Energy	-3285.75268812	Eh
One Electron Energy	-5704.93899970	Eh
Two Electron Energy	2419.18631158	Eh
Potential Energy	-2653.26301271	Eh
Kinetic Energy	1324.26338965	Eh
Virial Ratio	2.00357650
Dispersion correction	-0.025952722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.65926	-22.36947	0.28979
y	-11.46396	9.60264	-1.86132
z	-17.97114	16.92791	-1.04323
μ [Debye]			5.47332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99962306	Eh
Final Single Point Energy	-1329.02557578
CPCM Dielectric	-0.02617609	Eh
Nuclear Repulsion	1956.75306506	Eh
Dispersion correction	-0.025952722	Eh

Report data

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