pretilachlor_CONF621_gas

Title:	pretilachlor_CONF621_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366522
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
pretilachlor_CONF621_gas
Cl	-2.505617	-1.417280	2.436691
O	2.618573	-0.247755	-1.148789
O	0.353638	-2.863381	1.310848
N	0.269768	-0.691380	0.697983
C	-0.475787	0.429639	0.228704
C	-0.858429	0.483191	-1.120603
C	-0.787858	1.459474	1.123993
C	1.681837	-0.518729	1.023621
C	-0.530299	-0.647926	-2.063731
C	-0.368200	1.403040	2.572240
C	2.660054	-1.051552	-0.003211
C	-1.565603	1.597444	-1.555022
C	-1.487004	2.560839	0.638988
C	-0.296367	-1.899232	0.969173
C	-1.873242	2.629812	-0.685460
C	-0.660163	-0.325039	-3.545389
C	-1.365872	2.014367	3.548254
C	3.493495	-0.665619	-2.162671
C	-1.813213	-1.990528	0.890437
C	3.368406	0.269476	-3.348720
C	3.699931	1.717101	-3.017434
H	1.863910	0.547222	1.161465
H	1.885836	-1.010478	1.976330
H	-1.170255	-1.510534	-1.845082
H	0.486766	-0.980019	-1.866664
H	-0.197320	0.367134	2.863348
H	0.597042	1.908767	2.684402
H	3.663654	-1.032829	0.449428
H	2.435908	-2.100480	-0.234631
H	-1.875415	1.671729	-2.588336
H	-1.740462	3.373473	1.306504
H	-2.419117	3.492366	-1.044962
H	-0.056735	0.541088	-3.819400
H	-1.689708	-0.124562	-3.843521
H	-0.314223	-1.170327	-4.139370
H	-2.353228	1.570815	3.424814
H	-1.463120	3.093395	3.430723
H	-1.043577	1.833869	4.573394
H	4.532676	-0.668186	-1.797451
H	3.266126	-1.696941	-2.471489
H	-2.089960	-3.034895	0.774108
H	-2.263816	-1.397822	0.099730
H	4.036684	-0.097259	-4.132064
H	2.355778	0.201592	-3.754555
H	4.714197	1.810127	-2.625212
H	3.016859	2.119584	-2.271596
H	3.632830	2.346170	-3.904775

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	C19	1.788558
O2	C11	1.400057
O2	C18	1.402874
O3	C14	1.211954
N4	C14	1.361234
N4	C8	1.459379
N4	C5	1.425748
C5	C6	1.403536
C5	C7	1.399818
C6	C9	1.508836
C6	C12	1.389379
C7	C10	1.508879
C7	C13	1.391776
C8	C11	1.514989
C8	H23	1.091369
C8	H22	1.090139
C9	C16	1.521983
C9	H24	1.096104
C9	H25	1.087907
C10	C17	1.523704
C10	H27	1.095460
C10	H26	1.089516
C11	H28	1.101111
C11	H29	1.097291
C12	C15	1.384400
C12	H30	1.081314
C13	C15	1.381340
C13	H31	1.081754
C14	C19	1.521629
C15	H32	1.082229
C16	H35	1.089495
C16	H34	1.090430
C16	H33	1.090589
C17	H37	1.089758
C17	H38	1.089663
C17	H36	1.089425
C18	H40	1.100314
C18	H39	1.101494
C18	C20	1.515507
C19	H41	1.086657
C19	H42	1.086076
C20	C21	1.521604
C20	H43	1.093032
C20	H44	1.093035
C21	H46	1.088510
C21	H45	1.091434
C21	H47	1.089773

Total SCF energy

	Value	Units
Total Energy	-1328.97389579	Eh
Nuclear Repulsion	1989.04020807	Eh
Electronic Energy	-3318.01410387	Eh
One Electron Energy	-5769.30974098	Eh
Two Electron Energy	2451.29563711	Eh
Potential Energy	-2653.27433699	Eh
Kinetic Energy	1324.30044119	Eh
Virial Ratio	2.00352900
Dispersion correction	-0.027319047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.05680	-18.71579	0.34101
y	12.01692	-11.22211	0.79481
z	-19.98372	19.07812	-0.90560
μ [Debye]			3.18296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97389579	Eh
Final Single Point Energy	-1329.00121484
Nuclear Repulsion	1989.04020807	Eh
Dispersion correction	-0.027319047	Eh

Report data

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