pretilachlor_CONF742_gas

Title:	pretilachlor_CONF742_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366495
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_CONF742_gas
Cl	-2.705628	-2.467691	1.283687
O	3.118423	-0.029257	-1.297281
O	0.795473	-2.467679	1.402173
N	-0.112199	-0.730769	0.276276
C	-1.099618	0.291621	0.181896
C	-2.075492	0.203359	-0.820076
C	-1.077777	1.371858	1.076067
C	0.965116	-0.749122	-0.702019
C	-2.136283	-0.929020	-1.811405
C	-0.044005	1.521364	2.165954
C	2.174141	0.064385	-0.270982
C	-3.033964	1.206117	-0.903017
C	-2.070042	2.341581	0.967860
C	-0.111368	-1.678910	1.255591
C	-3.040562	2.264624	-0.013258
C	-1.786526	-0.491102	-3.232960
C	0.733737	2.833063	2.085901
C	4.272288	0.735744	-1.079918
C	-1.331055	-1.740091	2.162140
C	5.225987	0.544732	-2.242125
C	6.480279	1.392410	-2.088695
H	1.266268	-1.780573	-0.884366
H	0.583469	-0.344660	-1.639346
H	-3.149727	-1.337129	-1.803021
H	-1.489306	-1.749475	-1.504500
H	-0.541660	1.463710	3.139241
H	0.664767	0.694527	2.146714
H	1.878681	1.111358	-0.101658
H	2.570348	-0.322480	0.678510
H	-3.800702	1.141386	-1.666073
H	-2.082144	3.169826	1.665955
H	-3.805995	3.026756	-0.080084
H	-2.467583	0.279417	-3.595133
H	-1.845631	-1.333839	-3.921511
H	-0.777389	-0.083720	-3.294990
H	0.086045	3.701673	2.199756
H	1.245243	2.930183	1.128220
H	1.485427	2.879782	2.873945
H	4.016682	1.803248	-0.978116
H	4.765768	0.442540	-0.139934
H	-1.657054	-0.769983	2.529321
H	-1.095303	-2.387150	3.002396
H	5.493596	-0.512009	-2.316027
H	4.712772	0.802889	-3.171680
H	7.163959	1.239083	-2.922770
H	7.022213	1.147089	-1.173654
H	6.241809	2.456837	-2.053373

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	1.786206
O2	C18	1.401384
O2	C11	1.397758
O3	C14	1.210786
N4	C14	1.363096
N4	C5	1.424495
N4	C8	1.455337
C5	C7	1.402473
C5	C6	1.401452
C6	C12	1.389630
C6	C9	1.506224
C7	C10	1.509599
C7	C13	1.391640
C8	C11	1.519647
C8	H23	1.089874
C8	H22	1.089878
C9	H24	1.092562
C9	C16	1.528045
C9	H25	1.088998
C10	C17	1.527038
C10	H27	1.089214
C10	H26	1.094656
C11	H29	1.099172
C11	H28	1.100963
C12	C15	1.382806
C12	H30	1.083666
C13	C15	1.382181
C13	H31	1.083270
C14	C19	1.520924
C15	H32	1.082219
C16	H35	1.090030
C16	H34	1.089863
C16	H33	1.090279
C17	H37	1.090057
C17	H36	1.089473
C17	H38	1.090061
C18	H39	1.102390
C18	C20	1.515504
C18	H40	1.101390
C19	H42	1.086414
C19	H41	1.087293
C20	H43	1.092601
C20	C21	1.521626
C20	H44	1.092752
C21	H45	1.089316
C21	H46	1.091410
C21	H47	1.091385

Total SCF energy

	Value	Units
Total Energy	-1328.97300364	Eh
Nuclear Repulsion	1929.54320566	Eh
Electronic Energy	-3258.51620930	Eh
One Electron Energy	-5649.99131254	Eh
Two Electron Energy	2391.47510324	Eh
Potential Energy	-2653.26784827	Eh
Kinetic Energy	1324.29484463	Eh
Virial Ratio	2.00353257
Dispersion correction	-0.025320525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.32330	-27.49801	-0.17471
y	20.55643	-19.00226	1.55417
z	-12.85392	12.85694	0.00302
μ [Debye]			3.97526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97300364	Eh
Final Single Point Energy	-1328.99832417
Nuclear Repulsion	1929.54320566	Eh
Dispersion correction	-0.025320525	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License