Mecarbam_CONF938_gas

Title:	Mecarbam_CONF938_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382461
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_CONF938_gas
S	0.031480	-1.292835	-0.489047
S	-2.206153	-1.700137	1.890668
P	-1.658693	-0.530886	0.472342
O	-1.264029	0.972842	0.859597
O	-2.721284	-0.196338	-0.676330
O	3.415380	1.130578	0.282053
O	-0.210564	2.085652	-2.182280
O	2.801832	-0.352061	-1.278021
N	1.576736	1.554583	-0.904306
C	0.145517	-0.230446	-1.966346
C	0.487417	1.224749	-1.715683
C	-0.931546	1.348211	2.200450
C	-3.760280	-1.110689	-1.043840
C	1.665016	2.925062	-0.410593
C	2.619221	0.672932	-0.677206
C	0.408496	0.817640	2.659703
C	-3.262451	-2.251200	-1.902950
C	4.496072	0.284426	0.691930
C	4.031843	-0.811077	1.627196
H	-0.804914	-0.238321	-2.493988
H	0.890929	-0.709894	-2.597728
H	-1.722085	1.016836	2.877055
H	-0.934169	2.437709	2.188007
H	-4.483927	-0.503053	-1.585860
H	-4.245216	-1.491177	-0.142275
H	1.762239	2.941963	0.672090
H	0.758646	3.449144	-0.689498
H	2.513160	3.449937	-0.848334
H	0.625412	1.210973	3.653397
H	1.216730	1.118751	1.996035
H	0.406341	-0.269593	2.728213
H	-2.573306	-2.896184	-1.358913
H	-2.763178	-1.889154	-2.801674
H	-4.109638	-2.861246	-2.217598
H	5.188750	0.957005	1.195382
H	5.000664	-0.130947	-0.181196
H	3.351814	-1.502925	1.133585
H	4.894992	-1.380867	1.972328
H	3.533516	-0.399328	2.504807

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	2.088425
S1	C10	1.823208
S2	P3	1.917944
P3	O4	1.602162
P3	O5	1.600147
O4	C12	1.431549
O5	C13	1.431997
O6	C18	1.432434
O6	C15	1.327963
O7	C11	1.202516
O8	C15	1.202055
N9	C14	1.459369
N9	C11	1.397762
N9	C15	1.384073
C10	H20	1.087100
C10	H21	1.088188
C10	C11	1.515691
C12	C16	1.512657
C12	H23	1.089572
C12	H22	1.092042
C13	H24	1.089345
C13	H25	1.092133
C13	C17	1.512174
C14	H26	1.087171
C14	H28	1.089247
C14	H27	1.083493
C16	H29	1.090500
C16	H30	1.088285
C16	H31	1.089392
C17	H33	1.089980
C17	H34	1.090360
C17	H32	1.089450
C18	H35	1.088866
C18	C19	1.513393
C18	H36	1.090641
C19	H38	1.090322
C19	H39	1.089985
C19	H37	1.088460

Total SCF energy

	Value	Units
Total Energy	-1961.97018183	Eh
Nuclear Repulsion	2196.66931752	Eh
Electronic Energy	-4158.63949935	Eh
One Electron Energy	-7070.56691090	Eh
Two Electron Energy	2911.92741155	Eh
Potential Energy	-3918.38668128	Eh
Kinetic Energy	1956.41649945	Eh
Virial Ratio	2.00283870
Dispersion correction	-0.023273352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87129	-7.93831	0.93298
y	2.55020	-2.02464	0.52556
z	5.19786	-4.88277	0.31509
μ [Debye]			2.83719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97018183	Eh
Final Single Point Energy	-1961.99345518
Nuclear Repulsion	2196.66931752	Eh
Dispersion correction	-0.023273352	Eh

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