butachlor_CONF148_gas

Title:	butachlor_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368910
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_CONF148_gas
Cl	-0.347552	1.445644	2.426903
O	2.109313	-0.402075	-1.330652
O	0.683688	2.508325	-0.558248
N	-0.093285	0.396355	-0.812599
C	-1.159910	-0.530454	-0.610993
C	-1.051925	-1.537245	0.352187
C	-2.301759	-0.415570	-1.418175
C	0.190488	-1.782926	1.163161
C	-2.440213	0.630792	-2.495413
C	0.913458	0.088849	-1.824848
C	-2.140422	-2.386511	0.537484
C	-3.358566	-1.291738	-1.206101
C	3.356946	0.726981	0.451629
C	3.141445	0.528733	-1.037859
C	-3.286824	-2.264841	-0.224143
C	-0.096878	1.637671	-0.244395
C	3.854432	-0.515789	1.178489
C	0.951615	-3.011082	0.667719
C	-3.275123	1.834986	-2.065286
C	-1.103022	1.891100	0.869150
C	3.924604	-0.311997	2.684709
H	-0.096070	-1.926013	2.207530
H	0.848837	-0.917521	1.144271
H	-2.915361	0.167142	-3.362802
H	-1.465059	0.975246	-2.839629
H	1.070902	0.982581	-2.438132
H	0.484283	-0.693129	-2.452298
H	-2.078390	-3.159256	1.294527
H	-4.246538	-1.209819	-1.821864
H	2.438975	1.093075	0.917967
H	4.087494	1.533749	0.573179
H	2.934830	1.491568	-1.514262
H	4.057626	0.132032	-1.487637
H	-4.120265	-2.935738	-0.062295
H	3.200373	-1.360794	0.955358
H	4.841805	-0.791097	0.794760
H	1.335392	-2.850570	-0.338810
H	0.318339	-3.899104	0.651414
H	1.801480	-3.223089	1.317406
H	-2.802648	2.390595	-1.255600
H	-4.263031	1.529546	-1.720531
H	-3.409698	2.527783	-2.895891
H	-1.317649	2.956184	0.902272
H	-2.028088	1.328514	0.784547
H	4.588580	0.514178	2.944911
H	4.292058	-1.202669	3.194934
H	2.939648	-0.078932	3.093333

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	1.787669
O2	C10	1.383946
O2	C14	1.420362
O3	C16	1.210713
N4	C16	1.365186
N4	C5	1.427343
N4	C10	1.460390
C5	C7	1.403054
C5	C6	1.397499
C6	C8	1.503871
C6	C11	1.392987
C7	C12	1.389060
C7	C9	1.508139
C8	H23	1.087523
C8	C18	1.527463
C8	H22	1.092381
C9	C19	1.527143
C9	H25	1.089981
C9	H24	1.092291
C10	H26	1.095291
C10	H27	1.090584
C11	C15	1.381708
C11	H28	1.083558
C12	C15	1.384311
C12	H29	1.083683
C13	H31	1.095148
C13	H30	1.092779
C13	C14	1.517998
C13	C17	1.523251
C14	H32	1.093938
C14	H33	1.095016
C15	H34	1.082091
C16	C20	1.522017
C17	C21	1.521563
C17	H36	1.094508
C17	H35	1.091611
C18	H37	1.089105
C18	H38	1.090820
C18	H39	1.090555
C19	H40	1.089736
C19	H42	1.089946
C19	H41	1.090005
C20	H43	1.086999
C20	H44	1.086005
C21	H45	1.091391
C21	H47	1.091527
C21	H46	1.090252

Total SCF energy

	Value	Units
Total Energy	-1328.97453463	Eh
Nuclear Repulsion	2022.95523120	Eh
Electronic Energy	-3351.92976583	Eh
One Electron Energy	-5837.09305436	Eh
Two Electron Energy	2485.16328853	Eh
Potential Energy	-2653.28323999	Eh
Kinetic Energy	1324.30870536	Eh
Virial Ratio	2.00352322
Dispersion correction	-0.029988945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72504	-11.71174	-0.98671
y	-8.36288	7.82953	-0.53335
z	-4.93455	4.36407	-0.57048
μ [Debye]			3.19853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97453463	Eh
Final Single Point Energy	-1329.00452358
Nuclear Repulsion	2022.9552312	Eh
Dispersion correction	-0.029988945	Eh

Report data

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