Mecarbam_CONF92_gas

Title:	Mecarbam_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382465
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_CONF92_gas
S	-1.347417	-0.452299	-1.630125
S	-0.911802	-1.667992	1.514156
P	-2.040725	-0.653376	0.344122
O	-2.341920	0.805377	0.904218
O	-3.516989	-1.216817	0.051611
O	4.245730	0.353951	0.294226
O	0.115394	1.841089	-0.560597
O	3.106882	-0.724219	-1.297102
N	2.136047	0.968940	-0.078227
C	0.436841	-0.386896	-1.334410
C	0.863362	0.904486	-0.655998
C	-3.075951	1.800102	0.180611
C	-3.829732	-2.612907	0.121143
C	2.402488	2.072655	0.842382
C	3.163807	0.111645	-0.434254
C	-2.924842	3.113253	0.908062
C	-3.279751	-3.405953	-1.043441
C	5.406020	-0.436236	0.012301
C	6.483088	-0.028638	0.988039
H	0.899966	-0.480385	-2.316394
H	0.730838	-1.262378	-0.758023
H	-4.126183	1.502909	0.124302
H	-2.686069	1.880960	-0.836394
H	-4.918685	-2.652963	0.135842
H	-3.463578	-3.018535	1.066932
H	1.465674	2.564732	1.073117
H	3.077678	2.805473	0.402754
H	2.836411	1.697817	1.765026
H	-1.880630	3.419275	0.940133
H	-3.304926	3.052236	1.927473
H	-3.488703	3.885481	0.384548
H	-2.191680	-3.447749	-1.022990
H	-3.589362	-2.984866	-1.999126
H	-3.653789	-4.428579	-0.987525
H	5.723736	-0.267783	-1.018923
H	5.165225	-1.496173	0.112447
H	7.383450	-0.611518	0.795935
H	6.740343	1.025205	0.886927
H	6.180744	-0.212306	2.018329

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	2.102084
S1	C10	1.809779
S2	P3	1.916479
P3	O4	1.591347
P3	O5	1.606980
O4	C12	1.432441
O5	C13	1.432379
O6	C15	1.326632
O6	C18	1.431835
O7	C11	1.202407
O8	C15	1.202670
N9	C15	1.384919
N9	C11	1.399179
N9	C14	1.461745
C10	H21	1.088634
C10	H20	1.089733
C10	C11	1.519813
C12	H23	1.092175
C12	H22	1.092923
C12	C16	1.508769
C13	H25	1.092300
C13	H24	1.089789
C13	C17	1.512500
C14	H27	1.089117
C14	H28	1.086308
C14	H26	1.083051
C16	H31	1.090111
C16	H30	1.089672
C16	H29	1.088603
C17	H32	1.089065
C17	H33	1.089269
C17	H34	1.090319
C18	C19	1.509396
C18	H36	1.091548
C18	H35	1.092128
C19	H38	1.089490
C19	H39	1.089332
C19	H37	1.089635

Total SCF energy

	Value	Units
Total Energy	-1961.97436511	Eh
Nuclear Repulsion	2090.94885551	Eh
Electronic Energy	-4052.92322062	Eh
One Electron Energy	-6859.84432791	Eh
Two Electron Energy	2806.92110729	Eh
Potential Energy	-3918.37804736	Eh
Kinetic Energy	1956.40368225	Eh
Virial Ratio	2.00284741
Dispersion correction	-0.018806965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.68146	-7.85848	0.82298
y	3.91956	-3.61179	0.30776
z	2.54847	-2.71343	-0.16497
μ [Debye]			2.27236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97436511	Eh
Final Single Point Energy	-1961.99317208
Nuclear Repulsion	2090.94885551	Eh
Dispersion correction	-0.018806965	Eh

Report data

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