Mecarbam_CONF420_gas

Title:	Mecarbam_CONF420_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382521
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_CONF420_gas
S	-1.203533	1.201243	-1.543668
S	-0.821919	-0.143389	1.550405
P	-2.033754	0.197257	0.085556
O	-3.311456	1.107511	0.426299
O	-2.753429	-1.054123	-0.582051
O	4.180497	-0.548907	0.249541
O	0.245148	-1.326101	-1.749649
O	3.184031	1.213752	-0.703713
N	2.207958	-0.867264	-0.734340
C	0.559835	0.967516	-1.207070
C	0.973916	-0.494319	-1.280196
C	-3.163866	2.321117	1.171757
C	-3.107141	-2.214084	0.186766
C	2.449816	-2.292103	-0.520167
C	3.194576	0.046609	-0.410433
C	-3.590734	2.121269	2.607491
C	-2.083051	-3.309525	0.007945
C	5.274092	0.269136	0.679439
C	4.950258	1.041403	1.939803
H	0.801440	1.408765	-0.244296
H	1.076002	1.553152	-1.968224
H	-3.791733	3.059990	0.672847
H	-2.133026	2.683561	1.123525
H	-4.084863	-2.522508	-0.183831
H	-3.218324	-1.960222	1.243925
H	2.591201	-2.503101	0.537470
H	3.325437	-2.629410	-1.071041
H	1.587539	-2.842553	-0.875612
H	-2.939427	1.409112	3.112003
H	-4.617111	1.760387	2.667374
H	-3.536704	3.069658	3.143134
H	-1.122422	-3.017514	0.429076
H	-1.940354	-3.546239	-1.045232
H	-2.421401	-4.210904	0.520561
H	5.581269	0.940137	-0.124028
H	6.082949	-0.437837	0.858858
H	5.843520	1.565521	2.280788
H	4.174059	1.785240	1.770292
H	4.629703	0.376069	2.741136

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	2.086055
S1	C10	1.810357
S2	P3	1.931416
P3	O4	1.605363
P3	O5	1.590466
O4	C12	1.431897
O5	C13	1.435863
O6	C18	1.431767
O6	C15	1.327496
O7	C11	1.201395
O8	C15	1.203473
N9	C14	1.461004
N9	C11	1.399967
N9	C15	1.383291
C10	H21	1.090300
C10	H20	1.086281
C10	C11	1.521109
C12	C16	1.511121
C12	H23	1.093766
C12	H22	1.090441
C13	H25	1.092883
C13	C17	1.510208
C13	H24	1.090141
C14	H26	1.087707
C14	H27	1.088095
C14	H28	1.082986
C16	H31	1.090539
C16	H30	1.089620
C16	H29	1.088991
C17	H33	1.088842
C17	H32	1.088774
C17	H34	1.090752
C18	H35	1.090944
C18	C19	1.513203
C18	H36	1.089152
C19	H37	1.090361
C19	H38	1.088353
C19	H39	1.089752

Total SCF energy

	Value	Units
Total Energy	-1961.97212605	Eh
Nuclear Repulsion	2119.60896378	Eh
Electronic Energy	-4081.58108983	Eh
One Electron Energy	-6917.19447746	Eh
Two Electron Energy	2835.61338762	Eh
Potential Energy	-3918.38622942	Eh
Kinetic Energy	1956.41410336	Eh
Virial Ratio	2.00284092
Dispersion correction	-0.019600658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.47801	-6.57488	0.90313
y	-3.78547	3.67336	-0.11211
z	14.03779	-13.25770	0.78009
μ [Debye]			3.04673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97212605	Eh
Final Single Point Energy	-1961.99172671
Nuclear Repulsion	2119.60896378	Eh
Dispersion correction	-0.019600658	Eh

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