Mecarbam_CONF1020_gas

Title:	Mecarbam_CONF1020_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382567
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_CONF1020_gas
S	0.325629	-1.162377	0.643645
S	-2.850757	-0.518729	1.747448
P	-1.657574	-0.671960	0.248019
O	-1.497638	0.629505	-0.668708
O	-1.991582	-1.812101	-0.829952
O	3.651107	0.780087	-1.104319
O	0.372777	2.445729	1.462247
O	3.157187	-0.365256	0.752000
N	1.990815	1.532584	0.173846
C	0.715330	0.145769	1.846914
C	1.015539	1.469124	1.174843
C	-2.603295	1.504296	-0.936791
C	-2.623395	-3.042923	-0.452449
C	1.995991	2.703521	-0.697360
C	2.952841	0.552144	0.000670
C	-2.056588	2.834536	-1.393036
C	-4.105915	-2.994416	-0.738250
C	4.673922	-0.163100	-1.442283
C	4.111367	-1.390445	-2.124509
H	1.547634	-0.221003	2.441612
H	-0.142001	0.300010	2.502480
H	-3.206408	1.621995	-0.033813
H	-3.232525	1.051552	-1.707280
H	-2.443990	-3.260549	0.603507
H	-2.132916	-3.819535	-1.039782
H	1.801492	2.415778	-1.728401
H	2.947958	3.228072	-0.647639
H	1.216726	3.379305	-0.367531
H	-1.456856	3.296003	-0.609623
H	-2.882840	3.506195	-1.626508
H	-1.445310	2.731224	-2.289325
H	-4.554649	-3.964024	-0.520002
H	-4.299199	-2.763120	-1.785479
H	-4.597770	-2.247839	-0.116345
H	5.244420	-0.434800	-0.553294
H	5.333446	0.384406	-2.114415
H	3.468203	-1.962877	-1.458713
H	3.542966	-1.123835	-3.015168
H	4.931551	-2.038416	-2.435025

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	1.819607
S1	P3	2.080895
S2	P3	1.922356
P3	O5	1.604215
P3	O4	1.599931
O4	C12	1.435132
O5	C13	1.434092
O6	C15	1.326851
O6	C18	1.431772
O7	C11	1.203952
O8	C15	1.203278
N9	C15	1.384466
N9	C11	1.398994
N9	C14	1.459493
C10	H20	1.086700
C10	C11	1.514290
C10	H21	1.090217
C12	H22	1.092231
C12	C16	1.508836
C12	H23	1.092960
C13	H24	1.092973
C13	H25	1.090255
C13	C17	1.510596
C14	H28	1.082924
C14	H27	1.088057
C14	H26	1.087967
C16	H31	1.089802
C16	H30	1.090104
C16	H29	1.089204
C17	H32	1.090474
C17	H33	1.089745
C17	H34	1.089066
C18	H36	1.089264
C18	H35	1.090683
C18	C19	1.512705
C19	H39	1.090407
C19	H38	1.089694
C19	H37	1.088404

Total SCF energy

	Value	Units
Total Energy	-1961.97387342	Eh
Nuclear Repulsion	2138.00828514	Eh
Electronic Energy	-4099.98215857	Eh
One Electron Energy	-6953.62488336	Eh
Two Electron Energy	2853.64272480	Eh
Potential Energy	-3918.39342805	Eh
Kinetic Energy	1956.41955463	Eh
Virial Ratio	2.00283902
Dispersion correction	-0.019944158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10559	-0.30898	0.79661
y	1.12962	-1.29394	-0.16432
z	-16.14149	14.50881	-1.63268
μ [Debye]			4.63643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97387342	Eh
Final Single Point Energy	-1961.99381758
Nuclear Repulsion	2138.00828514	Eh
Dispersion correction	-0.019944158	Eh

Report data

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