butachlor_CONF42_octanol

Title:	butachlor_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368732
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_CONF42_octanol
Cl	-1.044802	1.347480	2.704875
O	1.888549	-0.436565	-1.054755
O	0.698536	2.606157	0.101428
N	-0.198249	0.619103	-0.519546
C	-1.285635	-0.307435	-0.448126
C	-1.235730	-1.383928	0.444668
C	-2.388305	-0.113314	-1.295288
C	-0.059064	-1.685089	1.334153
C	-2.470038	1.008640	-2.297421
C	0.846909	0.368033	-1.503916
C	-2.329750	-2.246247	0.496474
C	-3.455051	-1.000654	-1.210763
C	3.967401	-0.789957	0.049867
C	2.830052	0.182260	-0.193690
C	-3.432437	-2.057436	-0.315697
C	-0.197612	1.784949	0.179015
C	4.977845	-0.275485	1.070699
C	0.673369	-2.954582	0.906744
C	-2.227574	0.532483	-3.728096
C	-1.378734	2.056812	1.094186
C	5.702195	0.996199	0.650919
H	-0.418997	-1.812059	2.357714
H	0.637177	-0.849879	1.362332
H	-1.766372	1.807300	-2.061663
H	-3.465335	1.455286	-2.238820
H	1.211816	1.329581	-1.876192
H	0.388900	-0.169400	-2.332760
H	-2.314312	-3.074807	1.195050
H	-4.318885	-0.851568	-1.848186
H	4.475380	-1.006745	-0.895285
H	3.551723	-1.736060	0.409101
H	2.370460	0.451381	0.765543
H	3.197371	1.108699	-0.651532
H	-4.276064	-2.732923	-0.251356
H	4.475003	-0.110238	2.028584
H	5.714799	-1.061877	1.251388
H	1.525942	-3.143248	1.560904
H	1.045135	-2.878936	-0.114439
H	0.022749	-3.828822	0.958179
H	-1.232400	0.102977	-3.847457
H	-2.314649	1.363756	-4.429095
H	-2.952886	-0.226646	-4.024050
H	-1.474155	3.132045	1.223780
H	-2.324818	1.654515	0.743687
H	6.474460	1.262748	1.374156
H	5.027844	1.850491	0.573941
H	6.190340	0.872824	-0.318346

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	1.791363
O2	C14	1.418029
O2	C10	1.390733
O3	C16	1.217983
N4	C16	1.359112
N4	C5	1.430378
N4	C10	1.457524
C5	C7	1.404011
C5	C6	1.399432
C6	C8	1.505465
C6	C11	1.393972
C7	C12	1.390131
C7	C9	1.506563
C8	C18	1.526679
C8	H23	1.087714
C8	H22	1.092406
C9	H25	1.092494
C9	H24	1.090223
C9	C19	1.527202
C10	H27	1.088847
C10	H26	1.093765
C11	C15	1.382458
C11	H28	1.083863
C12	C15	1.385079
C12	H29	1.083856
C13	H31	1.094051
C13	H30	1.094693
C13	C17	1.525705
C13	C14	1.515945
C14	H33	1.096737
C14	H32	1.097169
C15	H34	1.082649
C16	C20	1.518715
C17	H36	1.092777
C17	H35	1.094395
C17	C21	1.522524
C18	H37	1.091055
C18	H39	1.090985
C18	H38	1.089379
C19	H40	1.090456
C19	H41	1.090870
C19	H42	1.090845
C20	H43	1.087210
C20	H44	1.086171
C21	H46	1.091096
C21	H45	1.091106
C21	H47	1.092237

Solvation input


CPCM Dielectric	-0.02376874Eh
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	-1328.99975465	Eh
Nuclear Repulsion	1975.52749288	Eh
Electronic Energy	-3304.52724753	Eh
One Electron Energy	-5742.48267530	Eh
Two Electron Energy	2437.95542777	Eh
Potential Energy	-2653.24944696	Eh
Kinetic Energy	1324.24969231	Eh
Virial Ratio	2.00358698
Dispersion correction	-0.027468755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.41955	-20.66806	-1.24851
y	-9.41270	8.80398	-0.60872
z	-12.68594	11.84911	-0.83683
μ [Debye]			4.12179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99975465	Eh
Final Single Point Energy	-1329.0272234
CPCM Dielectric	-0.02376874	Eh
Nuclear Repulsion	1975.52749288	Eh
Dispersion correction	-0.027468755	Eh

Report data

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