butachlor_CONF72_gas

Title:	butachlor_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368812
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_CONF72_gas
Cl	-1.571838	1.407446	2.657116
O	1.970818	-0.902924	-0.263092
O	0.930494	2.371285	0.562149
N	-0.003099	0.452956	-0.215303
C	-1.164344	-0.361510	-0.376597
C	-1.440466	-1.380983	0.539842
C	-2.003220	-0.125943	-1.476460
C	-0.550823	-1.722103	1.704390
C	-1.726638	0.938184	-2.508069
C	1.208699	0.049456	-0.918023
C	-2.592684	-2.139859	0.349737
C	-3.139420	-0.910320	-1.627645
C	4.295969	-0.577958	0.336708
C	2.842679	-0.450224	0.762530
C	-3.438045	-1.909881	-0.718430
C	-0.036617	1.651969	0.439173
C	4.710142	0.311988	-0.832210
C	0.171459	-3.053019	1.506520
C	-1.259040	0.355059	-3.841149
C	-1.374245	2.087480	1.018842
C	4.655084	1.804260	-0.528875
H	-1.165744	-1.771667	2.606205
H	0.176891	-0.933879	1.884342
H	-0.984770	1.653276	-2.152070
H	-2.641456	1.512867	-2.675180
H	1.776700	0.954147	-1.147170
H	0.895555	-0.411587	-1.855288
H	-2.828782	-2.921388	1.062072
H	-3.802868	-0.726267	-2.464559
H	4.496565	-1.623605	0.087773
H	4.918893	-0.346700	1.207377
H	2.667496	-1.078959	1.640816
H	2.611554	0.576227	1.057988
H	-4.332589	-2.506100	-0.841823
H	5.729910	0.045956	-1.122238
H	4.092509	0.082107	-1.705061
H	0.814278	-3.018988	0.629118
H	-0.530643	-3.877818	1.377965
H	0.792871	-3.283445	2.372878
H	-1.074711	1.146152	-4.568087
H	-2.004463	-0.318794	-4.263305
H	-0.336379	-0.213858	-3.727105
H	-1.360447	3.170157	1.112968
H	-2.234224	1.779865	0.429492
H	5.296570	2.056009	0.317735
H	3.649529	2.148877	-0.285003
H	4.998791	2.389472	-1.382297

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	1.784778
O2	C14	1.420204
O2	C10	1.384481
O3	C16	1.211545
N4	C16	1.366417
N4	C10	1.457766
N4	C5	1.427537
C5	C6	1.398367
C5	C7	1.403176
C6	C11	1.392709
C6	C8	1.504659
C7	C9	1.507674
C7	C12	1.388904
C8	H22	1.092637
C8	H23	1.087772
C8	C18	1.527148
C9	H24	1.090165
C9	C19	1.528327
C9	H25	1.093197
C10	H26	1.092520
C10	H27	1.090452
C11	H28	1.083490
C11	C15	1.381487
C12	C15	1.383825
C12	H29	1.083727
C13	C14	1.519767
C13	H30	1.093428
C13	H31	1.095253
C13	C17	1.526405
C14	H32	1.094250
C14	H33	1.092848
C15	H34	1.082087
C16	C20	1.521491
C17	H35	1.093076
C17	C21	1.523785
C17	H36	1.093702
C18	H39	1.090791
C18	H37	1.088214
C18	H38	1.090764
C19	H41	1.089931
C19	H40	1.090066
C19	H42	1.089943
C20	H43	1.086848
C20	H44	1.086979
C21	H46	1.090585
C21	H45	1.091618
C21	H47	1.090384

Total SCF energy

	Value	Units
Total Energy	-1328.97497298	Eh
Nuclear Repulsion	1992.40447437	Eh
Electronic Energy	-3321.37944735	Eh
One Electron Energy	-5775.95493493	Eh
Two Electron Energy	2454.57548758	Eh
Potential Energy	-2653.27964213	Eh
Kinetic Energy	1324.30466916	Eh
Virial Ratio	2.00352661
Dispersion correction	-0.028166897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.53700	-21.18836	-0.65136
y	-7.70143	7.31274	-0.38869
z	-15.89215	15.06164	-0.83051
μ [Debye]			2.85893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97497298	Eh
Final Single Point Energy	-1329.00313988
Nuclear Repulsion	1992.40447437	Eh
Dispersion correction	-0.028166897	Eh

Report data

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