butachlor_CONF98_gas

Title:	butachlor_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368780
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_CONF98_gas
Cl	-1.667286	2.704619	0.198333
O	2.247810	-0.407245	0.075507
O	0.624272	1.452838	2.439634
N	0.015160	-0.113965	0.917313
C	-1.026393	-0.731112	0.160598
C	-1.885375	-1.630221	0.811955
C	-1.173666	-0.449977	-1.200873
C	-1.740902	-1.997429	2.266879
C	-0.251449	0.452628	-1.973672
C	1.300675	-0.795296	1.008894
C	-2.909628	-2.222029	0.084143
C	-2.217455	-1.063584	-1.889512
C	4.198075	0.861760	-0.472616
C	2.912504	0.816938	0.327933
C	-3.080922	-1.938416	-1.259803
C	-0.212076	0.983692	1.701379
C	4.009516	0.787864	-1.982467
C	-1.063671	-3.353412	2.462665
C	0.616742	-0.329780	-2.955543
C	-1.590396	1.623323	1.616765
C	5.320567	0.939073	-2.740257
H	-2.734956	-2.031694	2.719411
H	-1.186337	-1.239547	2.820704
H	0.382985	1.028451	-1.304238
H	-0.856110	1.180702	-2.519438
H	1.112134	-1.852495	0.825339
H	1.675689	-0.674235	2.030620
H	-3.585207	-2.907380	0.582593
H	-2.352964	-0.840529	-2.941109
H	4.860508	0.055795	-0.142023
H	4.705361	1.797545	-0.216183
H	3.135073	0.916323	1.396386
H	2.273441	1.667630	0.057636
H	-3.889888	-2.396597	-1.813478
H	3.544052	-0.162522	-2.247490
H	3.309587	1.568115	-2.298980
H	-1.007593	-3.609956	3.520595
H	-0.048254	-3.355442	2.067153
H	-1.612307	-4.146099	1.954108
H	0.013053	-0.887859	-3.672045
H	1.254542	-1.037541	-2.428808
H	1.261570	0.344247	-3.519630
H	-2.405390	0.909354	1.528160
H	-1.731363	2.234514	2.504169
H	6.030873	0.158655	-2.462077
H	5.793516	1.900336	-2.531962
H	5.169230	0.874254	-3.817909

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	1.785235
O2	C10	1.385229
O2	C14	1.415684
O3	C16	1.210205
N4	C10	1.457789
N4	C5	1.427698
N4	C16	1.367935
C5	C7	1.397973
C5	C6	1.403750
C6	C11	1.388899
C6	C8	1.507487
C7	C9	1.504127
C7	C12	1.392922
C8	H23	1.090252
C8	C18	1.528288
C8	H22	1.092750
C9	H25	1.092505
C9	C19	1.526430
C9	H24	1.087300
C10	H27	1.095087
C10	H26	1.089454
C11	C15	1.384185
C11	H28	1.083774
C12	H29	1.083500
C12	C15	1.381101
C13	C17	1.523373
C13	C14	1.515117
C13	H31	1.094893
C13	H30	1.094390
C14	H32	1.095904
C14	H33	1.097788
C15	H34	1.082087
C16	C20	1.521859
C17	H36	1.094930
C17	C21	1.521829
C17	H35	1.090930
C18	H39	1.089947
C18	H38	1.089727
C18	H37	1.090035
C19	H40	1.090536
C19	H42	1.090096
C19	H41	1.088652
C20	H44	1.086698
C20	H43	1.087114
C21	H47	1.090155
C21	H46	1.091373
C21	H45	1.091316

Total SCF energy

	Value	Units
Total Energy	-1328.97707852	Eh
Nuclear Repulsion	1982.17205952	Eh
Electronic Energy	-3311.14913804	Eh
One Electron Energy	-5755.48886152	Eh
Two Electron Energy	2444.33972348	Eh
Potential Energy	-2653.28725941	Eh
Kinetic Energy	1324.31018089	Eh
Virial Ratio	2.00352402
Dispersion correction	-0.027946201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.12433	-22.75998	-0.63566
y	-13.75225	12.78621	-0.96604
z	-9.64465	9.57200	-0.07265
μ [Debye]			2.94516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97707852	Eh
Final Single Point Energy	-1329.00502472
Nuclear Repulsion	1982.17205952	Eh
Dispersion correction	-0.027946201	Eh

Report data

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