Mecarbam_CONF1012_gas

Title:	Mecarbam_CONF1012_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382570
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_CONF1012_gas
S	0.406116	-1.210616	0.253905
S	-2.508061	-0.491775	1.889976
P	-1.582381	-0.567791	0.207156
O	-1.468465	0.804216	-0.602680
O	-2.156227	-1.572947	-0.898992
O	3.235893	-0.269795	-0.019690
O	0.660157	2.258135	1.551940
O	3.185276	0.880869	-1.936533
N	1.984652	1.599334	-0.133101
C	1.029236	-0.067142	1.524530
C	1.229250	1.345415	1.007149
C	-2.351177	1.911200	-0.360854
C	-2.824013	-2.790777	-0.538745
C	1.802703	2.924586	-0.716981
C	2.829742	0.722160	-0.801480
C	-3.719525	1.690618	-0.962659
C	-4.323135	-2.615599	-0.596892
C	4.009056	-1.313414	-0.624803
C	5.479494	-0.965687	-0.689553
H	1.941606	-0.503665	1.922260
H	0.301969	-0.008492	2.334640
H	-1.853119	2.765380	-0.817683
H	-2.417173	2.096357	0.712743
H	-2.514966	-3.120905	0.456225
H	-2.485140	-3.536968	-1.257727
H	2.084088	3.695609	-0.003799
H	0.762847	3.076625	-1.000783
H	2.419904	3.009864	-1.602708
H	-4.317284	2.595382	-0.847573
H	-4.248648	0.881150	-0.459774
H	-3.656048	1.460104	-2.025567
H	-4.812673	-3.570758	-0.403941
H	-4.641529	-2.266455	-1.578901
H	-4.662365	-1.905763	0.156280
H	3.613163	-1.546928	-1.613597
H	3.844579	-2.179082	0.016430
H	5.872048	-0.715659	0.295934
H	6.037065	-1.826797	-1.059268
H	5.666308	-0.132774	-1.364301

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	1.819423
S1	P3	2.090342
S2	P3	1.922120
P3	O5	1.601000
P3	O4	1.597252
O4	C12	1.436340
O5	C13	1.434861
O6	C18	1.432858
O6	C15	1.326699
O7	C11	1.205704
O8	C15	1.199974
N9	C14	1.459560
N9	C11	1.391142
N9	C15	1.389367
C10	C11	1.517566
C10	H20	1.086812
C10	H21	1.090246
C12	H23	1.091444
C12	H22	1.089210
C12	C16	1.511027
C13	H24	1.092913
C13	H25	1.090216
C13	C17	1.510442
C14	H26	1.087328
C14	H27	1.088559
C14	H28	1.082923
C16	H31	1.089468
C16	H29	1.090485
C16	H30	1.090001
C17	H33	1.089779
C17	H34	1.089134
C17	H32	1.090507
C18	H36	1.089777
C18	C19	1.512380
C18	H35	1.090401
C19	H39	1.088085
C19	H38	1.090452
C19	H37	1.089861

Total SCF energy

	Value	Units
Total Energy	-1961.97061361	Eh
Nuclear Repulsion	2150.51161613	Eh
Electronic Energy	-4112.48222974	Eh
One Electron Energy	-6978.25272452	Eh
Two Electron Energy	2865.77049478	Eh
Potential Energy	-3918.38821667	Eh
Kinetic Energy	1956.41760306	Eh
Virial Ratio	2.00283836
Dispersion correction	-0.020807524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42522	1.75644	0.33122
y	-0.60640	-0.16565	-0.77205
z	-7.99164	7.53264	-0.45900
μ [Debye]			2.43330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97061361	Eh
Final Single Point Energy	-1961.99142113
Nuclear Repulsion	2150.51161613	Eh
Dispersion correction	-0.020807524	Eh

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