Mecarbam_CONF77_gas

Title:	Mecarbam_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382479
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF77_gas
S	-1.464700	0.024773	-1.573043
S	-0.848888	-0.612047	1.697791
P	-2.211285	-0.314778	0.368038
O	-3.253293	0.865335	0.607305
O	-3.296406	-1.473031	0.177434
O	4.050796	0.039431	0.601687
O	0.238191	2.129052	-0.457632
O	2.925426	-0.762250	-1.159712
N	2.112888	0.997514	0.076812
C	0.317041	-0.099845	-1.292362
C	0.865867	1.106756	-0.545586
C	-2.833935	2.206099	0.904961
C	-2.993756	-2.847922	0.421666
C	2.470182	2.015212	1.062937
C	3.026249	0.008425	-0.240827
C	-3.053773	3.115392	-0.280496
C	-2.116439	-3.463645	-0.646003
C	5.138272	-0.858128	0.356913
C	6.083715	-0.333713	-0.701681
H	0.759678	-0.158489	-2.287700
H	0.546107	-1.034473	-0.789203
H	-1.789384	2.220216	1.221295
H	-3.438310	2.519397	1.756793
H	-3.964466	-3.341589	0.452992
H	-2.530778	-2.952087	1.405816
H	3.361075	2.562428	0.760849
H	2.643298	1.560545	2.035346
H	1.649220	2.716323	1.145234
H	-2.795169	4.137396	-0.001822
H	-4.096051	3.107285	-0.598560
H	-2.423854	2.829094	-1.119699
H	-1.105397	-3.057169	-0.622383
H	-2.526722	-3.306650	-1.642584
H	-2.041908	-4.537891	-0.474008
H	4.759848	-1.845815	0.091334
H	5.642746	-0.936168	1.318986
H	6.941899	-1.001289	-0.782870
H	5.608402	-0.285994	-1.679873
H	6.457825	0.656874	-0.443585

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.107245
S1	C10	1.808013
S2	P3	1.926847
P3	O4	1.592387
P3	O5	1.598552
O4	C12	1.436004
O5	C13	1.428836
O6	C15	1.326834
O6	C18	1.431129
O7	C11	1.202831
O8	C15	1.203518
N9	C15	1.383264
N9	C11	1.397989
N9	C14	1.461441
C10	C11	1.521437
C10	H20	1.090901
C10	H21	1.085896
C12	H22	1.091491
C12	H23	1.090432
C12	C16	1.510116
C13	H25	1.092589
C13	H24	1.089480
C13	C17	1.512851
C14	H27	1.087323
C14	H28	1.082732
C14	H26	1.088298
C16	H29	1.090425
C16	H31	1.087670
C16	H30	1.089759
C17	H34	1.090478
C17	H33	1.089107
C17	H32	1.089948
C18	H36	1.089114
C18	H35	1.090533
C18	C19	1.513108
C19	H37	1.090289
C19	H38	1.088604
C19	H39	1.089878

Total SCF energy

	Value	Units
Total Energy	-1961.97290250	Eh
Nuclear Repulsion	2120.94618534	Eh
Electronic Energy	-4082.91908783	Eh
One Electron Energy	-6919.72211671	Eh
Two Electron Energy	2836.80302888	Eh
Potential Energy	-3918.38505850	Eh
Kinetic Energy	1956.41215600	Eh
Virial Ratio	2.00284232
Dispersion correction	-0.020154392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.42348	-12.06456	1.35892
y	-0.26953	0.04187	-0.22766
z	-0.62710	0.78630	0.15920
μ [Debye]			3.52553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9729025	Eh
Final Single Point Energy	-1961.99305689
Nuclear Repulsion	2120.94618534	Eh
Dispersion correction	-0.020154392	Eh

Report data

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