Mecarbam_CONF827_gas

Title:	Mecarbam_CONF827_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382475
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_CONF827_gas
S	0.515347	-1.102933	0.323482
S	-2.427399	-0.327576	1.866051
P	-1.484396	-0.509443	0.201214
O	-1.396495	0.797591	-0.713329
O	-2.022036	-1.605013	-0.835859
O	3.370412	-0.011147	0.035140
O	0.649386	2.446086	1.416055
O	3.236599	0.948932	-1.984103
N	1.916374	1.690431	-0.294713
C	1.094558	0.138677	1.519407
C	1.224701	1.520289	0.903530
C	-2.331056	1.881234	-0.579080
C	-2.540741	-2.864059	-0.382140
C	1.593187	2.855356	-1.112142
C	2.866917	0.845676	-0.846786
C	-3.692011	1.537690	-1.138381
C	-4.048574	-2.874071	-0.464070
C	4.341149	-0.950510	-0.444588
C	3.711859	-2.128737	-1.153938
H	2.028990	-0.230643	1.932987
H	0.371206	0.216863	2.331161
H	-1.876256	2.703813	-1.129325
H	-2.398519	2.173375	0.470405
H	-2.212499	-3.072246	0.639531
H	-2.103024	-3.621737	-1.032612
H	0.916917	3.493966	-0.557550
H	1.121002	2.543893	-2.041768
H	2.490721	3.422286	-1.348684
H	-4.176555	0.756438	-0.553180
H	-3.626849	1.209365	-2.175057
H	-4.332152	2.419603	-1.101694
H	-4.426381	-3.859307	-0.189416
H	-4.390898	-2.651904	-1.474359
H	-4.479070	-2.144871	0.221204
H	4.864395	-1.275953	0.453849
H	5.059748	-0.443416	-1.089129
H	3.009362	-2.656581	-0.510053
H	3.191174	-1.824183	-2.059642
H	4.495287	-2.831501	-1.439712

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	C10	1.818603
S1	P3	2.089534
S2	P3	1.921981
P3	O5	1.601515
P3	O4	1.597640
O4	C12	1.437258
O5	C13	1.435309
O6	C18	1.433483
O6	C15	1.328701
O7	C11	1.204479
O8	C15	1.200340
N9	C15	1.386336
N9	C11	1.393968
N9	C14	1.459346
C10	C11	1.518253
C10	H20	1.086558
C10	H21	1.090090
C12	H23	1.091474
C12	H22	1.089150
C12	C16	1.510973
C13	H24	1.093113
C13	H25	1.090315
C13	C17	1.510090
C14	H28	1.087625
C14	H27	1.088197
C14	H26	1.082929
C16	H30	1.089376
C16	H31	1.090366
C16	H29	1.089770
C17	H33	1.089600
C17	H34	1.089339
C17	H32	1.090350
C18	H35	1.089444
C18	C19	1.512416
C18	H36	1.090395
C19	H37	1.089362
C19	H39	1.090552
C19	H38	1.088194

Total SCF energy

	Value	Units
Total Energy	-1961.96991581	Eh
Nuclear Repulsion	2171.07567748	Eh
Electronic Energy	-4133.04559329	Eh
One Electron Energy	-7019.34014974	Eh
Two Electron Energy	2886.29455646	Eh
Potential Energy	-3918.39371913	Eh
Kinetic Energy	1956.42380332	Eh
Virial Ratio	2.00283482
Dispersion correction	-0.021563217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.68429	4.93351	0.24922
y	-4.61923	3.73783	-0.88140
z	-9.39176	8.95158	-0.44018
μ [Debye]			2.58307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.96991581	Eh
Final Single Point Energy	-1961.99147902
Nuclear Repulsion	2171.07567748	Eh
Dispersion correction	-0.021563217	Eh

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