butachlor_CONF190_gas

Title:	butachlor_CONF190_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368901
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_CONF190_gas
Cl	-2.998083	2.017434	1.201305
O	2.081764	0.217433	-0.653336
O	0.419918	2.474445	1.458777
N	-0.125186	0.792451	0.038863
C	-0.927462	-0.346164	-0.267103
C	-0.684212	-1.564987	0.380591
C	-1.913647	-0.232106	-1.255066
C	0.377806	-1.739299	1.437701
C	-2.179422	1.043748	-2.010423
C	0.996575	1.059308	-0.848180
C	-1.458675	-2.664667	0.026656
C	-2.668461	-1.356409	-1.569605
C	4.136528	-0.387750	0.377595
C	3.005944	0.619123	0.336534
C	-2.445243	-2.564973	-0.937149
C	-0.324135	1.574393	1.141008
C	4.931094	-0.490466	-0.918903
C	-0.154336	-2.296661	2.755961
C	-1.776959	0.951478	-3.481799
C	-1.564829	1.283991	1.972623
C	6.061880	-1.504165	-0.822766
H	0.887015	-0.798507	1.633391
H	1.148778	-2.408579	1.046408
H	-1.673137	1.886413	-1.542231
H	-3.246049	1.270492	-1.944346
H	1.266985	2.113798	-0.745311
H	0.654421	0.882770	-1.867746
H	-1.280901	-3.617936	0.508807
H	-3.445600	-1.278265	-2.320718
H	3.732671	-1.369806	0.645069
H	4.805769	-0.102617	1.195427
H	2.533424	0.684485	1.323772
H	3.394375	1.621787	0.108309
H	-3.039404	-3.431614	-1.195676
H	4.263107	-0.761886	-1.738155
H	5.340228	0.492874	-1.170977
H	-0.916941	-1.648184	3.189132
H	0.651616	-2.387350	3.484105
H	-0.599002	-3.284547	2.639241
H	-0.714178	0.737060	-3.597722
H	-1.983716	1.889746	-3.996814
H	-2.322440	0.162776	-4.000316
H	-1.770831	0.223971	2.097346
H	-1.437066	1.751033	2.945471
H	5.679679	-2.503166	-0.605520
H	6.765309	-1.243515	-0.029933
H	6.625132	-1.565026	-1.754137

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	1.785241
O2	C10	1.387210
O2	C14	1.412553
O3	C16	1.210242
N4	C10	1.454787
N4	C16	1.365920
N4	C5	1.426081
C5	C6	1.401502
C5	C7	1.400586
C6	C11	1.390812
C6	C8	1.508558
C7	C12	1.390229
C7	C9	1.506321
C8	C18	1.526970
C8	H22	1.087510
C8	H23	1.093364
C9	H24	1.088858
C9	H25	1.092462
C9	C19	1.528214
C10	H26	1.093459
C10	H27	1.089839
C11	H28	1.082957
C11	C15	1.382814
C12	C15	1.382192
C12	H29	1.083615
C13	C14	1.514496
C13	H31	1.094547
C13	H30	1.095024
C13	C17	1.524071
C14	H33	1.099227
C14	H32	1.096443
C15	H34	1.082095
C16	C20	1.521591
C17	H35	1.091352
C17	C21	1.521678
C17	H36	1.094481
C18	H38	1.089943
C18	H37	1.090746
C18	H39	1.089619
C19	H42	1.090165
C19	H41	1.090108
C19	H40	1.090375
C20	H44	1.086685
C20	H43	1.087030
C21	H46	1.091483
C21	H45	1.091456
C21	H47	1.090142

Total SCF energy

	Value	Units
Total Energy	-1328.97688096	Eh
Nuclear Repulsion	1964.68674528	Eh
Electronic Energy	-3293.66362624	Eh
One Electron Energy	-5720.36002561	Eh
Two Electron Energy	2426.69639937	Eh
Potential Energy	-2653.28630905	Eh
Kinetic Energy	1324.30942809	Eh
Virial Ratio	2.00352444
Dispersion correction	-0.026614140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.92616	-27.96243	-0.03627
y	-15.26090	14.24606	-1.01484
z	-7.38954	7.16369	-0.22585
μ [Debye]			2.64424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97688096	Eh
Final Single Point Energy	-1329.0034951
Nuclear Repulsion	1964.68674528	Eh
Dispersion correction	-0.026614140	Eh

Report data

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