butachlor_CONF254_gas

Title:	butachlor_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368884
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_CONF254_gas
Cl	-2.333740	1.686884	2.253248
O	2.148001	-0.874222	-0.269636
O	1.000321	1.835195	1.570907
N	0.091669	0.000194	0.594481
C	-1.031125	-0.618563	-0.034328
C	-1.890988	-1.406352	0.733092
C	-1.236115	-0.432078	-1.411412
C	-1.674643	-1.679941	2.197854
C	-0.263422	0.386528	-2.225337
C	1.284670	-0.804144	0.815313
C	-2.991153	-1.986483	0.105292
C	-2.347380	-1.025253	-1.993750
C	3.935472	-0.037547	-1.598285
C	2.958463	0.264695	-0.478634
C	-3.222418	-1.794228	-1.240629
C	0.056629	1.290730	1.044637
C	4.779634	1.172612	-1.990554
C	-1.282533	-3.131831	2.467699
C	-0.645487	0.618691	-3.678493
C	-1.254700	2.044757	0.876280
C	5.701409	1.674039	-0.885553
H	-2.597607	-1.451389	2.735246
H	-0.921744	-1.012670	2.614781
H	0.708568	-0.108429	-2.187409
H	-0.107688	1.358947	-1.748298
H	0.958603	-1.826249	1.004327
H	1.787236	-0.421333	1.708566
H	-3.677753	-2.586623	0.690605
H	-2.541062	-0.892483	-3.049111
H	3.373222	-0.382567	-2.470831
H	4.587254	-0.865320	-1.303796
H	3.485296	0.524853	0.447607
H	2.352416	1.138326	-0.751390
H	-4.086810	-2.243063	-1.712270
H	5.380777	0.907913	-2.863475
H	4.123384	1.985364	-2.316762
H	-1.133930	-3.298807	3.534560
H	-0.357516	-3.401498	1.957332
H	-2.051299	-3.826220	2.128278
H	0.110920	1.232655	-4.166077
H	-1.599837	1.137706	-3.775347
H	-0.711352	-0.315142	-4.237289
H	-1.036346	3.109114	0.900079
H	-1.796683	1.799917	-0.033627
H	6.341417	2.480245	-1.243881
H	6.350988	0.875489	-0.522852
H	5.147021	2.060750	-0.030132

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	1.785621
O2	C10	1.388296
O2	C14	1.413386
O3	C16	1.209941
N4	C10	1.455671
N4	C16	1.367242
N4	C5	1.427910
C5	C7	1.404691
C5	C6	1.396033
C6	C11	1.393215
C6	C8	1.505717
C7	C9	1.509543
C7	C12	1.387762
C8	C18	1.527924
C8	H22	1.092194
C8	H23	1.089007
C9	H24	1.091414
C9	H25	1.094266
C9	C19	1.520374
C10	H27	1.094083
C10	H26	1.089378
C11	C15	1.379112
C11	H28	1.083595
C12	H29	1.081169
C12	C15	1.387157
C13	H30	1.093847
C13	H31	1.093961
C13	C14	1.516415
C13	C17	1.526751
C14	H32	1.096885
C14	H33	1.097688
C15	H34	1.082161
C16	C20	1.522000
C17	H36	1.094368
C17	H35	1.092442
C17	C21	1.523852
C18	H38	1.090345
C18	H37	1.090026
C18	H39	1.090130
C19	H42	1.090245
C19	H41	1.090661
C19	H40	1.089423
C20	H43	1.086785
C20	H44	1.087025
C21	H46	1.091415
C21	H45	1.089944
C21	H47	1.090246

Total SCF energy

	Value	Units
Total Energy	-1328.97696605	Eh
Nuclear Repulsion	1961.65824934	Eh
Electronic Energy	-3290.63521539	Eh
One Electron Energy	-5714.28283958	Eh
Two Electron Energy	2423.64762419	Eh
Potential Energy	-2653.27880393	Eh
Kinetic Energy	1324.30183788	Eh
Virial Ratio	2.00353026
Dispersion correction	-0.026415684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.77512	-24.10272	-0.32760
y	-6.42883	5.96010	-0.46873
z	-17.27179	16.40263	-0.86916
μ [Debye]			2.64452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97696605	Eh
Final Single Point Energy	-1329.00338173
Nuclear Repulsion	1961.65824934	Eh
Dispersion correction	-0.026415684	Eh

Report data

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