butachlor_CONF442_gas

Title:	butachlor_CONF442_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368841
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_CONF442_gas
Cl	-1.219365	2.993397	2.327853
O	1.884366	-0.484243	-1.248519
O	0.633526	2.388226	0.203735
N	-0.215355	0.421442	-0.539717
C	-1.237802	-0.568739	-0.452599
C	-1.080542	-1.670806	0.395957
C	-2.393099	-0.415791	-1.233079
C	0.137915	-1.889978	1.252276
C	-2.601835	0.746143	-2.169206
C	0.784388	0.289852	-1.587123
C	-2.102936	-2.613183	0.452416
C	-3.387879	-1.382233	-1.146307
C	4.060559	-0.758138	-0.321061
C	2.846226	0.142853	-0.423227
C	-3.247437	-2.475416	-0.310256
C	-0.198665	1.520699	0.281113
C	5.194487	-0.132767	0.487550
C	0.995678	-3.053456	0.760174
C	-2.446269	0.352534	-3.637744
C	-1.330201	1.558184	1.305132
C	4.849720	0.135927	1.947783
H	-0.188308	-2.092037	2.276389
H	0.748713	-0.989777	1.300908
H	-1.918176	1.564155	-1.941371
H	-3.608588	1.142966	-2.016079
H	1.080598	1.296082	-1.899713
H	0.308076	-0.215458	-2.426952
H	-1.997684	-3.464656	1.114223
H	-4.289447	-1.267653	-1.736641
H	4.416733	-0.987941	-1.328563
H	3.770001	-1.711241	0.131786
H	2.435818	0.340192	0.573110
H	3.131364	1.117739	-0.841821
H	-4.034644	-3.215141	-0.246984
H	6.058515	-0.799670	0.442060
H	5.512689	0.799101	0.010593
H	0.434794	-3.988422	0.751144
H	1.860014	-3.193400	1.410245
H	1.357674	-2.865610	-0.248318
H	-1.445374	-0.023772	-3.848639
H	-2.622666	1.209001	-4.288466
H	-3.152305	-0.429448	-3.917160
H	-2.301004	1.560013	0.808902
H	-1.301588	0.675651	1.944334
H	4.083676	0.903889	2.057614
H	5.725220	0.477094	2.500239
H	4.483436	-0.767345	2.439829

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	1.765808
O2	C14	1.414048
O2	C10	1.387021
O3	C16	1.204630
N4	C16	1.372008
N4	C5	1.425989
N4	C10	1.453912
C5	C7	1.402588
C5	C6	1.399761
C6	C8	1.505309
C6	C11	1.391600
C7	C12	1.389650
C7	C9	1.506650
C8	C18	1.526959
C8	H23	1.088945
C8	H22	1.093644
C9	H24	1.090157
C9	C19	1.528310
C9	H25	1.092917
C10	H27	1.089736
C10	H26	1.094510
C11	C15	1.382220
C11	H28	1.083546
C12	C15	1.383385
C12	H29	1.083719
C13	H31	1.094486
C13	H30	1.093037
C13	C14	1.515529
C13	C17	1.526674
C14	H33	1.098602
C14	H32	1.095475
C15	H34	1.082077
C16	C20	1.526563
C17	C21	1.524251
C17	H36	1.094129
C17	H35	1.092416
C18	H38	1.090529
C18	H37	1.090337
C18	H39	1.087834
C19	H40	1.089896
C19	H41	1.089996
C19	H42	1.089980
C20	H44	1.090074
C20	H43	1.090278
C21	H46	1.090001
C21	H45	1.090253
C21	H47	1.091867

Total SCF energy

	Value	Units
Total Energy	-1328.97681571	Eh
Nuclear Repulsion	1952.86515674	Eh
Electronic Energy	-3281.84197245	Eh
One Electron Energy	-5696.61638194	Eh
Two Electron Energy	2414.77440949	Eh
Potential Energy	-2653.28678703	Eh
Kinetic Energy	1324.30997131	Eh
Virial Ratio	2.00352398
Dispersion correction	-0.026690353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.16031	-19.79799	-0.63767
y	-18.34263	17.05992	-1.28270
z	-9.57170	9.01195	-0.55976
μ [Debye]			3.90915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97681571	Eh
Final Single Point Energy	-1329.00350607
Nuclear Repulsion	1952.86515674	Eh
Dispersion correction	-0.026690353	Eh

Report data

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