Mecarbam_CONF168_gas

Title:	Mecarbam_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382553
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_CONF168_gas
S	-1.546917	0.192776	-1.752808
S	-0.746902	-0.614503	1.446748
P	-2.180020	-0.296044	0.195273
O	-3.274826	0.815850	0.514019
O	-3.211031	-1.502490	0.003971
O	3.902833	-0.006471	0.449466
O	0.184162	2.261664	-0.590177
O	2.843746	-0.634930	-1.416346
N	2.044349	1.082278	-0.112365
C	0.249188	0.089289	-1.559244
C	0.803881	1.240790	-0.733804
C	-2.992753	2.222296	0.558257
C	-2.830593	-2.866360	0.191276
C	2.397706	2.028367	0.943431
C	2.926018	0.069382	-0.444152
C	-2.404081	2.652635	1.883218
C	-1.942472	-3.392302	-0.914980
C	4.913005	-0.995153	0.227724
C	5.934481	-0.853781	1.330206
H	0.652088	0.130091	-2.572668
H	0.513205	-0.881776	-1.153895
H	-3.957947	2.699834	0.391661
H	-2.335579	2.498572	-0.267922
H	-3.772716	-3.412827	0.220663
H	-2.343146	-2.981947	1.162251
H	3.381785	2.457118	0.770349
H	2.385566	1.540407	1.916362
H	1.668944	2.829361	0.943705
H	-1.408310	2.241118	2.034591
H	-3.034433	2.347606	2.717814
H	-2.324405	3.740005	1.899466
H	-1.804705	-4.466251	-0.786651
H	-0.955086	-2.931033	-0.891706
H	-2.380567	-3.220450	-1.897150
H	5.369012	-0.848537	-0.753611
H	4.461031	-1.989156	0.234678
H	6.413902	0.124387	1.310821
H	5.485790	-0.998013	2.312453
H	6.710525	-1.608149	1.203528

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	2.105893
S1	C10	1.809467
S2	P3	1.929102
P3	O4	1.592642
P3	O5	1.598466
O4	C12	1.435135
O5	C13	1.428271
O6	C15	1.326075
O6	C18	1.430772
O7	C11	1.202857
O8	C15	1.203323
N9	C15	1.383250
N9	C11	1.396450
N9	C14	1.461044
C10	C11	1.521509
C10	H20	1.091339
C10	H21	1.084887
C12	C16	1.512365
C12	H23	1.091228
C12	H22	1.089677
C13	H25	1.092592
C13	H24	1.089535
C13	C17	1.513002
C14	H26	1.087288
C14	H28	1.082906
C14	H27	1.088507
C16	H31	1.090406
C16	H30	1.089466
C16	H29	1.088035
C17	H32	1.090328
C17	H34	1.089091
C17	H33	1.090065
C18	H36	1.091957
C18	H35	1.091997
C18	C19	1.509591
C19	H39	1.089662
C19	H38	1.089466
C19	H37	1.089510

Total SCF energy

	Value	Units
Total Energy	-1961.97268937	Eh
Nuclear Repulsion	2130.75199462	Eh
Electronic Energy	-4092.72468399	Eh
One Electron Energy	-6939.28374361	Eh
Two Electron Energy	2846.55905962	Eh
Potential Energy	-3918.38854892	Eh
Kinetic Energy	1956.41585956	Eh
Virial Ratio	2.00284031
Dispersion correction	-0.020194177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.39153	-13.13891	1.25263
y	-2.64458	2.34961	-0.29497
z	7.81396	-7.52831	0.28565
μ [Debye]			3.35063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97268937	Eh
Final Single Point Energy	-1961.99288354
Nuclear Repulsion	2130.75199462	Eh
Dispersion correction	-0.020194177	Eh

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