Mecarbam_CONF204_gas

Title:	Mecarbam_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382546
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_CONF204_gas
S	-1.183837	-0.512439	-1.541904
S	-0.692247	-1.302640	1.719715
P	-1.912841	-0.584671	0.430166
O	-2.452555	0.853860	0.830092
O	-3.287090	-1.375371	0.171692
O	4.285009	0.419704	0.624338
O	0.163626	1.811584	-0.426900
O	3.250966	-0.678964	-1.027549
N	2.192497	1.001912	0.130036
C	0.590842	-0.392731	-1.210327
C	0.947795	0.902548	-0.498914
C	-3.196216	1.714921	-0.038330
C	-3.289198	-2.791423	-0.025264
C	2.385055	2.097549	1.077723
C	3.250990	0.161014	-0.165997
C	-3.182385	3.101662	0.557448
C	-4.722464	-3.250335	-0.141220
C	5.478248	-0.344225	0.418431
C	6.312140	0.191248	-0.724818
H	1.078223	-0.447997	-2.183722
H	0.902409	-1.265766	-0.642363
H	-4.217019	1.336070	-0.131585
H	-2.740465	1.724206	-1.030836
H	-2.789105	-3.275189	0.817413
H	-2.727140	-3.037067	-0.931227
H	3.107425	2.822195	0.705571
H	2.725880	1.713900	2.035533
H	1.436553	2.599948	1.221735
H	-2.165017	3.483426	0.620803
H	-3.624213	3.114081	1.553107
H	-3.760293	3.775649	-0.075029
H	-5.225607	-2.779682	-0.985273
H	-5.284298	-3.025498	0.764652
H	-4.749089	-4.329149	-0.293910
H	5.229930	-1.394958	0.264469
H	6.016767	-0.258546	1.361132
H	6.555376	1.243597	-0.579926
H	7.250317	-0.361986	-0.776064
H	5.807534	0.075470	-1.682183

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	2.103741
S1	C10	1.809353
S2	P3	1.915272
P3	O4	1.587641
P3	O5	1.606417
O4	C12	1.431298
O5	C13	1.429685
O6	C15	1.326931
O6	C18	1.431714
O7	C11	1.202686
O8	C15	1.203260
N9	C15	1.383890
N9	C11	1.398118
N9	C14	1.461373
C10	H20	1.089997
C10	H21	1.087128
C10	C11	1.520287
C12	C16	1.509369
C12	H23	1.092183
C12	H22	1.092824
C13	H24	1.092807
C13	C17	1.509403
C13	H25	1.094084
C14	H27	1.086622
C14	H28	1.082959
C14	H26	1.088773
C16	H30	1.089359
C16	H29	1.088483
C16	H31	1.090075
C17	H32	1.089538
C17	H34	1.089891
C17	H33	1.089410
C18	H36	1.089049
C18	H35	1.090599
C18	C19	1.512986
C19	H37	1.089769
C19	H38	1.090353
C19	H39	1.088384

Total SCF energy

	Value	Units
Total Energy	-1961.97537955	Eh
Nuclear Repulsion	2088.97098365	Eh
Electronic Energy	-4050.94636320	Eh
One Electron Energy	-6855.91024790	Eh
Two Electron Energy	2804.96388469	Eh
Potential Energy	-3918.39074404	Eh
Kinetic Energy	1956.41536449	Eh
Virial Ratio	2.00284194
Dispersion correction	-0.018461435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.43223	-3.67920	0.75303
y	3.68826	-3.50275	0.18551
z	-1.14912	0.75572	-0.39340
μ [Debye]			2.21039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97537955	Eh
Final Single Point Energy	-1961.99384099
Nuclear Repulsion	2088.97098365	Eh
Dispersion correction	-0.018461435	Eh

Report data

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