Mecarbam_CONF1041_gas

Title:	Mecarbam_CONF1041_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382565
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_CONF1041_gas
S	0.338692	-1.132781	0.705139
S	-2.850562	-0.250251	1.608220
P	-1.617502	-0.647883	0.186050
O	-1.394954	0.506918	-0.900097
O	-1.962348	-1.921527	-0.727729
O	3.598705	0.712317	-1.167643
O	0.358228	2.526636	1.345800
O	3.192701	-0.253836	0.809328
N	1.966862	1.553941	0.090218
C	0.703207	0.247615	1.832824
C	1.000769	1.539083	1.100188
C	-2.506227	1.294877	-1.363901
C	-2.797551	-2.993954	-0.273207
C	1.946428	2.665063	-0.855133
C	2.944225	0.580202	-0.021580
C	-2.504725	2.661393	-0.723052
C	-4.211345	-2.817133	-0.775319
C	4.642806	-0.227256	-1.442802
C	4.105080	-1.540059	-1.968599
H	1.532122	-0.079583	2.455262
H	-0.163072	0.428215	2.469299
H	-3.451275	0.783249	-1.166134
H	-2.388494	1.361496	-2.445608
H	-2.782634	-3.057250	0.817321
H	-2.349099	-3.905789	-0.668451
H	1.170210	3.357030	-0.551579
H	1.732377	2.310466	-1.861174
H	2.895549	3.197080	-0.859333
H	-2.647596	2.589845	0.353085
H	-3.318499	3.256762	-1.138212
H	-1.570362	3.188626	-0.909278
H	-4.671007	-1.930845	-0.339033
H	-4.814181	-3.681134	-0.493789
H	-4.237214	-2.729631	-1.861390
H	5.254268	-0.381417	-0.552749
H	5.257101	0.266502	-2.194693
H	3.516051	-2.064378	-1.218497
H	3.487964	-1.388944	-2.853868
H	4.938792	-2.184098	-2.249774

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	1.819351
S1	P3	2.081171
S2	P3	1.923828
P3	O5	1.605017
P3	O4	1.600877
O4	C12	1.439070
O5	C13	1.433267
O6	C15	1.326371
O6	C18	1.431313
O7	C11	1.203514
O8	C15	1.203232
N9	C15	1.384162
N9	C11	1.397711
N9	C14	1.459006
C10	H20	1.087009
C10	C11	1.514328
C10	H21	1.090026
C12	H23	1.090133
C12	H22	1.092699
C12	C16	1.509323
C13	H24	1.092465
C13	H25	1.090307
C13	C17	1.510694
C14	H26	1.083272
C14	H28	1.088067
C14	H27	1.087968
C16	H31	1.088893
C16	H29	1.087935
C16	H30	1.090436
C17	H33	1.090490
C17	H34	1.089897
C17	H32	1.089560
C18	H36	1.089264
C18	C19	1.512965
C18	H35	1.090801
C19	H37	1.088356
C19	H38	1.089665
C19	H39	1.090377

Total SCF energy

	Value	Units
Total Energy	-1961.97278537	Eh
Nuclear Repulsion	2146.10766343	Eh
Electronic Energy	-4108.08044880	Eh
One Electron Energy	-6969.86264545	Eh
Two Electron Energy	2861.78219665	Eh
Potential Energy	-3918.39115643	Eh
Kinetic Energy	1956.41837106	Eh
Virial Ratio	2.00283907
Dispersion correction	-0.020469439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58422	1.24162	0.65739
y	0.09587	-0.42837	-0.33250
z	-14.65485	13.04456	-1.61029
μ [Debye]			4.50104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97278537	Eh
Final Single Point Energy	-1961.99325481
Nuclear Repulsion	2146.10766343	Eh
Dispersion correction	-0.020469439	Eh

Report data

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