Mecarbam_CONF476_gas

Title:	Mecarbam_CONF476_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382510
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_CONF476_gas
S	0.370054	-1.080791	0.243220
S	-2.527522	-0.362472	1.926671
P	-1.609759	-0.414322	0.239022
O	-1.472580	0.975737	-0.537465
O	-2.214692	-1.383228	-0.884398
O	3.236457	-0.189558	-0.069003
O	0.703780	2.385955	1.500025
O	3.328863	1.044200	-1.929709
N	1.996235	1.694307	-0.196704
C	1.040052	0.057770	1.492785
C	1.254334	1.460340	0.958332
C	-2.347939	2.084096	-0.276264
C	-2.989927	-2.543180	-0.556188
C	1.810884	3.016420	-0.788838
C	2.886264	0.837773	-0.833068
C	-3.729265	1.871555	-0.851496
C	-2.140121	-3.680160	-0.034255
C	4.116878	-1.165690	-0.642914
C	3.403348	-2.135663	-1.558942
H	1.951848	-0.394801	1.873036
H	0.332198	0.136079	2.318318
H	-1.855965	2.938116	-0.740055
H	-2.392369	2.266223	0.798910
H	-3.483291	-2.820257	-1.487124
H	-3.760064	-2.274310	0.170383
H	0.755148	3.198330	-0.977439
H	2.346963	3.061008	-1.728406
H	2.182681	3.792827	-0.123300
H	-3.689429	1.654840	-1.918273
H	-4.323465	2.774955	-0.711746
H	-4.248334	1.056729	-0.347071
H	-1.692572	-3.435802	0.928963
H	-1.344236	-3.938064	-0.732482
H	-2.764308	-4.563209	0.105756
H	4.533360	-1.686406	0.218836
H	4.934134	-0.665022	-1.163121
H	4.116933	-2.882793	-1.907986
H	2.598507	-2.657880	-1.043112
H	2.989724	-1.636647	-2.433181

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	1.818414
S1	P3	2.088985
S2	P3	1.921753
P3	O5	1.602122
P3	O4	1.598128
O4	C12	1.436293
O5	C13	1.433248
O6	C18	1.434346
O6	C15	1.327343
O7	C11	1.205531
O8	C15	1.200470
N9	C14	1.460466
N9	C11	1.392575
N9	C15	1.389518
C10	C11	1.516166
C10	H20	1.086639
C10	H21	1.090273
C12	H23	1.091395
C12	H22	1.089262
C12	C16	1.511333
C13	C17	1.512385
C13	H24	1.089413
C13	H25	1.092386
C14	H28	1.088109
C14	H26	1.087768
C14	H27	1.082662
C16	H29	1.089296
C16	H30	1.090291
C16	H31	1.089871
C17	H32	1.089862
C17	H34	1.090407
C17	H33	1.089710
C18	H35	1.089594
C18	C19	1.512971
C18	H36	1.090500
C19	H38	1.089293
C19	H37	1.090522
C19	H39	1.088299

Total SCF energy

	Value	Units
Total Energy	-1961.97070815	Eh
Nuclear Repulsion	2173.06246912	Eh
Electronic Energy	-4135.03317727	Eh
One Electron Energy	-7023.35804994	Eh
Two Electron Energy	2888.32487268	Eh
Potential Energy	-3918.39175236	Eh
Kinetic Energy	1956.42104421	Eh
Virial Ratio	2.00283664
Dispersion correction	-0.021315108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24195	1.50457	0.26262
y	-5.31693	4.43352	-0.88341
z	-8.51320	8.02784	-0.48536
μ [Debye]			2.64757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97070815	Eh
Final Single Point Energy	-1961.99202326
Nuclear Repulsion	2173.06246912	Eh
Dispersion correction	-0.021315108	Eh

Report data

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