Mecarbam_CONF70_gas

Title:	Mecarbam_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382488
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_CONF70_gas
S	-1.247579	0.732572	-1.574464
S	-0.760251	0.921664	1.775653
P	-1.939564	0.353805	0.374671
O	-3.386868	1.041674	0.263567
O	-2.330442	-1.180532	0.490477
O	4.302637	-0.366179	0.270001
O	0.251354	-1.724764	-1.031063
O	3.219571	0.906211	-1.219231
N	2.212065	-0.922115	-0.264930
C	0.539435	0.623496	-1.310610
C	0.972471	-0.772604	-0.894137
C	-3.522065	2.466592	0.342823
C	-3.058897	-1.897498	-0.513357
C	2.434431	-2.148889	0.496789
C	3.249801	-0.029878	-0.463065
C	-4.000386	2.881445	1.714066
C	-2.875843	-3.373868	-0.262827
C	5.471932	0.452619	0.160100
C	5.380705	1.699096	1.012160
H	0.833712	1.370437	-0.576709
H	0.994153	0.902643	-2.260794
H	-4.240499	2.745856	-0.428588
H	-2.575281	2.957174	0.099644
H	-2.683350	-1.633123	-1.504404
H	-4.112859	-1.615064	-0.457950
H	1.479992	-2.635717	0.657252
H	2.870826	-1.915490	1.463240
H	3.089386	-2.838517	-0.034116
H	-4.153636	3.960943	1.738436
H	-3.266254	2.624808	2.476393
H	-4.946000	2.402056	1.964989
H	-3.439676	-3.940325	-1.004224
H	-3.237121	-3.660140	0.724424
H	-1.827065	-3.652553	-0.347935
H	5.657283	0.704952	-0.884831
H	6.282304	-0.189660	0.502346
H	4.600834	2.372167	0.660776
H	5.187851	1.453204	2.056045
H	6.328490	2.236286	0.966616

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	2.102721
S1	C10	1.809678
S2	P3	1.917288
P3	O5	1.587573
P3	O4	1.606299
O4	C12	1.433510
O5	C13	1.432609
O6	C18	1.431698
O6	C15	1.326253
O7	C11	1.202234
O8	C15	1.203729
N9	C11	1.398159
N9	C15	1.382838
N9	C14	1.461040
C10	H20	1.087718
C10	H21	1.089744
C10	C11	1.519890
C12	C16	1.510365
C12	H22	1.090509
C12	H23	1.093712
C13	H24	1.092293
C13	H25	1.092554
C13	C17	1.508623
C14	H27	1.085792
C14	H26	1.083376
C14	H28	1.089226
C16	H30	1.089016
C16	H29	1.090594
C16	H31	1.089478
C17	H34	1.088505
C17	H33	1.089559
C17	H32	1.090161
C18	C19	1.512625
C18	H35	1.090829
C18	H36	1.089200
C19	H39	1.090387
C19	H37	1.088437
C19	H38	1.089657

Total SCF energy

	Value	Units
Total Energy	-1961.97446874	Eh
Nuclear Repulsion	2102.37807007	Eh
Electronic Energy	-4064.35253881	Eh
One Electron Energy	-6882.68136119	Eh
Two Electron Energy	2818.32882238	Eh
Potential Energy	-3918.38760159	Eh
Kinetic Energy	1956.41313285	Eh
Virial Ratio	2.00284262
Dispersion correction	-0.019038175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63951	-3.94396	0.69555
y	-0.49045	0.50031	0.00986
z	4.87559	-5.08105	-0.20546
μ [Debye]			1.84365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97446874	Eh
Final Single Point Energy	-1961.99350692
Nuclear Repulsion	2102.37807007	Eh
Dispersion correction	-0.019038175	Eh

Report data

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