Mecarbam_CONF291_gas

Title:	Mecarbam_CONF291_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382536
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_CONF291_gas
S	-1.117303	-0.302313	-1.872300
S	-0.980579	-0.806160	1.485146
P	-2.070672	-0.255775	-0.007908
O	-2.763782	1.173388	0.073692
O	-3.373376	-1.141901	-0.311347
O	4.362340	0.384930	0.420202
O	0.254478	1.890212	-0.540396
O	3.256370	-0.748972	-1.153055
N	2.293052	1.045829	-0.075559
C	0.617346	-0.310043	-1.366683
C	1.020627	0.970112	-0.654054
C	-2.626266	2.047038	1.199516
C	-3.265607	-2.562077	-0.437331
C	2.564929	2.175509	0.811471
C	3.304361	0.136369	-0.340819
C	-3.645902	1.731911	2.269672
C	-4.653263	-3.152275	-0.363401
C	5.502328	-0.462726	0.241927
C	6.576317	0.012545	1.190344
H	1.183975	-0.445301	-2.287040
H	0.811191	-1.180280	-0.742301
H	-2.767985	3.049623	0.798092
H	-1.612916	1.987469	1.599551
H	-2.635201	-2.957131	0.364285
H	-2.785988	-2.805390	-1.389464
H	3.362409	2.802397	0.417313
H	2.845052	1.826318	1.802252
H	1.665800	2.773046	0.891695
H	-3.470670	0.746431	2.700448
H	-4.661145	1.765366	1.875609
H	-3.571805	2.465001	3.074025
H	-5.121618	-2.939676	0.596864
H	-4.595333	-4.234723	-0.476840
H	-5.295365	-2.765132	-1.153618
H	5.841650	-0.412906	-0.794742
H	5.226462	-1.499010	0.447391
H	6.871973	1.039961	0.980325
H	6.250623	-0.046812	2.228305
H	7.458984	-0.616948	1.081300

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	2.094525
S1	C10	1.806852
S2	P3	1.928843
P3	O4	1.590461
P3	O5	1.604473
O4	C12	1.431662
O5	C13	1.429820
O6	C15	1.326746
O6	C18	1.431739
O7	C11	1.202700
O8	C15	1.202439
N9	C15	1.385722
N9	C11	1.399805
N9	C14	1.461819
C10	H21	1.088458
C10	H20	1.089229
C10	C11	1.519629
C12	H23	1.091080
C12	H22	1.089221
C12	C16	1.511356
C13	C17	1.509764
C13	H25	1.093523
C13	H24	1.093649
C14	H27	1.087221
C14	H28	1.082552
C14	H26	1.088266
C16	H31	1.090823
C16	H30	1.089552
C16	H29	1.089700
C17	H32	1.089341
C17	H34	1.089320
C17	H33	1.089916
C18	C19	1.509579
C18	H36	1.091880
C18	H35	1.091927
C19	H37	1.089543
C19	H38	1.089478
C19	H39	1.089611

Total SCF energy

	Value	Units
Total Energy	-1961.97462234	Eh
Nuclear Repulsion	2080.51404172	Eh
Electronic Energy	-4042.48866406	Eh
One Electron Energy	-6838.98269224	Eh
Two Electron Energy	2796.49402818	Eh
Potential Energy	-3918.38336904	Eh
Kinetic Energy	1956.40874670	Eh
Virial Ratio	2.00284495
Dispersion correction	-0.018041028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.73051	-5.45635	1.27416
y	-1.16076	1.16448	0.00371
z	11.00241	-10.51011	0.49230
μ [Debye]			3.47201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97462234	Eh
Final Single Point Energy	-1961.99266336
Nuclear Repulsion	2080.51404172	Eh
Dispersion correction	-0.018041028	Eh

Report data

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