acetochlor_CONF5_gas

Title:	acetochlor_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369171
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF5_gas
Cl	1.685693	-2.716301	-0.692196
O	-2.425567	0.762799	1.137630
O	-1.724838	-2.166015	-0.310314
N	-0.474543	-0.441567	0.453717
C	0.680546	0.388245	0.342585
C	0.733030	1.404870	-0.615631
C	1.738375	0.178805	1.237438
C	-0.399921	1.716790	-1.556919
C	-1.434601	-0.135747	1.504292
C	1.882997	2.186596	-0.686372
C	2.861815	0.989269	1.139914
C	2.940037	1.983709	0.179692
C	1.672484	-0.871374	2.306836
C	-0.720390	-1.492049	-0.381175
C	-1.135595	2.995400	-1.161640
C	0.335118	-1.812236	-1.429998
C	-3.678960	0.255456	0.712261
C	-3.906686	0.419566	-0.777411
H	0.001592	1.826362	-2.567955
H	-1.118072	0.899339	-1.598484
H	-0.872091	0.331726	2.313398
H	-1.854235	-1.076842	1.870948
H	1.942473	2.968451	-1.434416
H	3.688839	0.830594	1.820714
H	3.826782	2.599626	0.107908
H	1.130575	-0.509363	3.183821
H	1.181407	-1.781435	1.969950
H	2.672716	-1.142158	2.641577
H	-1.928481	3.219292	-1.876238
H	-0.461458	3.851794	-1.134593
H	-1.587203	2.887642	-0.177698
H	0.754598	-0.930781	-1.909208
H	-0.120323	-2.454285	-2.179078
H	-3.785937	-0.797789	0.991267
H	-4.443717	0.814448	1.259052
H	-3.238764	-0.212028	-1.361323
H	-4.928445	0.129022	-1.025604
H	-3.771312	1.456510	-1.086335

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	1.784864
O2	C17	1.417508
O2	C9	1.387025
O3	C14	1.211680
N4	C9	1.455660
N4	C14	1.364184
N4	C5	1.426593
C5	C6	1.398020
C5	C7	1.401296
C6	C8	1.505621
C6	C10	1.392309
C7	C13	1.500277
C7	C11	1.388697
C8	H19	1.093349
C8	H20	1.088896
C8	C15	1.527189
C9	H21	1.090688
C9	H22	1.093704
C10	H23	1.083699
C10	C12	1.381508
C11	C12	1.384578
C11	H24	1.082883
C12	H25	1.082046
C13	H28	1.088963
C13	H26	1.092621
C13	H27	1.087594
C14	C16	1.522053
C15	H29	1.090617
C15	H30	1.090231
C15	H31	1.087981
C16	H32	1.087460
C16	H33	1.086634
C17	H34	1.094812
C17	H35	1.093758
C17	C18	1.515887
C18	H38	1.090419
C18	H37	1.090874
C18	H36	1.089029

Total SCF energy

	Value	Units
Total Energy	-1211.02524717	Eh
Nuclear Repulsion	1578.38438681	Eh
Electronic Energy	-2789.40963399	Eh
One Electron Energy	-4792.31152836	Eh
Two Electron Energy	2002.90189437	Eh
Potential Energy	-2418.00873431	Eh
Kinetic Energy	1206.98348714	Eh
Virial Ratio	2.00334865
Dispersion correction	-0.022917296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.95638	14.25453	0.29814
y	16.59814	-15.75944	0.83870
z	0.46363	-0.47741	-0.01378
μ [Debye]			2.26276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.02524717	Eh
Final Single Point Energy	-1211.04816447
Nuclear Repulsion	1578.38438681	Eh
Dispersion correction	-0.022917296	Eh

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