acetochlor_CONF107_gas

Title:	acetochlor_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/266149
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF107_gas
Cl	1.634332	-1.726535	-2.285801
O	-2.377575	-0.076231	1.227606
O	-1.323121	-2.495662	-0.711809
N	-0.534289	-0.451654	-0.132032
C	0.561516	0.368305	0.271791
C	1.066783	1.323438	-0.613447
C	1.096611	0.208515	1.558305
C	0.496395	1.553777	-1.987525
C	-1.859507	0.093579	-0.058295
C	2.135214	2.111907	-0.193995
C	2.165191	1.012492	1.933212
C	2.683654	1.959110	1.064255
C	0.556651	-0.813684	2.515918
C	-0.387143	-1.764205	-0.496629
C	-0.239456	2.887994	-2.101686
C	1.037661	-2.261556	-0.689379
C	-3.691489	0.406460	1.354863
C	-4.169250	0.160864	2.767652
H	1.314389	1.532883	-2.711319
H	-0.166863	0.738695	-2.273205
H	-2.489154	-0.401718	-0.805283
H	-1.803850	1.160201	-0.309878
H	2.546235	2.848915	-0.873761
H	2.592645	0.897729	2.921537
H	3.518225	2.575740	1.371327
H	0.779362	-1.836011	2.199200
H	1.001357	-0.686063	3.501744
H	-0.523794	-0.741148	2.616290
H	0.419752	3.730046	-1.890032
H	-1.073932	2.949396	-1.402359
H	-0.638465	3.024653	-3.106853
H	1.022618	-3.347998	-0.687877
H	1.742043	-1.902189	0.056287
H	-3.734254	1.481558	1.123666
H	-4.357209	-0.097123	0.639106
H	-5.190043	0.523548	2.886271
H	-4.159767	-0.902822	3.004155
H	-3.541285	0.679274	3.492068

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	C16	1.786289
O2	C17	1.405544
O2	C9	1.396700
O3	C14	1.207223
N4	C9	1.434893
N4	C5	1.426953
N4	C14	1.370173
C5	C7	1.402490
C5	C6	1.396861
C6	C8	1.505486
C6	C10	1.392540
C7	C13	1.501156
C7	C11	1.388812
C8	C15	1.527954
C8	H19	1.092442
C8	H20	1.088983
C9	H22	1.097303
C9	H21	1.095338
C10	C12	1.381060
C10	H23	1.083605
C11	C12	1.385632
C11	H24	1.082901
C12	H25	1.082143
C13	H26	1.093189
C13	H27	1.088992
C13	H28	1.087519
C14	C16	1.521373
C15	H30	1.090495
C15	H29	1.090140
C15	H31	1.090066
C16	H33	1.086884
C16	H32	1.086547
C17	C18	1.511471
C17	H34	1.100507
C17	H35	1.099585
C18	H38	1.089893
C18	H36	1.089784
C18	H37	1.089702

Total SCF energy

	Value	Units
Total Energy	-1211.02687350	Eh
Nuclear Repulsion	1551.63399080	Eh
Electronic Energy	-2762.66086430	Eh
One Electron Energy	-4738.77472224	Eh
Two Electron Energy	1976.11385794	Eh
Potential Energy	-2418.01971771	Eh
Kinetic Energy	1206.99284420	Eh
Virial Ratio	2.00334221
Dispersion correction	-0.020400610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.93742	14.11323	0.17581
y	14.35126	-13.21345	1.13782
z	12.27800	-11.65642	0.62158
μ [Debye]			3.32568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.0268735	Eh
Nuclear Repulsion	1551.6339908	Eh
Dispersion correction	-0.020400610	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License