Mecarbam_CONF1091_water

Title:	Mecarbam_CONF1091_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382314
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_CONF1091_water
S	0.022845	-1.101980	0.381090
S	-2.896342	-0.556181	2.098598
P	-1.989557	-0.506507	0.403906
O	-2.045841	0.952673	-0.241327
O	-2.539208	-1.449517	-0.765003
O	3.660056	0.951007	-1.071821
O	0.383709	2.256881	1.689406
O	2.900835	-0.620644	0.321973
N	2.051261	1.523986	0.355707
C	0.670333	-0.073138	1.736871
C	1.028481	1.317402	1.271715
C	-1.575312	1.243349	-1.577698
C	-3.272764	-2.669138	-0.523345
C	2.250190	2.879931	-0.165232
C	2.879112	0.508143	-0.107132
C	-1.344639	2.727645	-1.683703
C	-2.380667	-3.798669	-0.074671
C	4.597441	0.029531	-1.664286
C	3.947871	-0.847271	-2.706924
H	1.510261	-0.607599	2.170955
H	-0.095254	0.024190	2.506334
H	-2.331568	0.914664	-2.291521
H	-0.655296	0.691673	-1.782383
H	-3.744605	-2.899153	-1.476722
H	-4.061331	-2.476457	0.205668
H	1.602445	3.563952	0.366810
H	2.008898	2.930123	-1.224573
H	3.276677	3.202078	-0.010609
H	-0.994530	2.960650	-2.689162
H	-0.589559	3.071285	-0.977838
H	-2.263128	3.289003	-1.512023
H	-1.949884	-3.614373	0.909680
H	-1.572655	-3.978956	-0.783434
H	-2.976114	-4.709591	-0.008099
H	5.084484	-0.558768	-0.886577
H	5.349270	0.672412	-2.117167
H	3.478378	-0.252162	-3.490031
H	4.717585	-1.462142	-3.174007
H	3.201446	-1.517327	-2.282322

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	1.820961
S1	P3	2.098778
S2	P3	1.922682
P3	O4	1.596465
P3	O5	1.599291
O4	C12	1.446298
O5	C13	1.443599
O6	C15	1.317811
O6	C18	1.441813
O7	C11	1.213597
O8	C15	1.207793
N9	C15	1.389782
N9	C11	1.388462
N9	C14	1.466130
C10	H20	1.086074
C10	C11	1.509385
C10	H21	1.089803
C12	C16	1.505849
C12	H22	1.090642
C12	H23	1.092095
C13	C17	1.507642
C13	H24	1.088333
C13	H25	1.091065
C14	H28	1.086905
C14	H27	1.087632
C14	H26	1.081909
C16	H29	1.089869
C16	H30	1.089256
C16	H31	1.090055
C17	H32	1.090177
C17	H34	1.090306
C17	H33	1.089831
C18	H35	1.090017
C18	C19	1.509244
C18	H36	1.087954
C19	H38	1.090272
C19	H37	1.089878
C19	H39	1.089225

Solvation input


CPCM Dielectric	-0.03796142Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.98718071	Eh
Nuclear Repulsion	2141.05495952	Eh
Electronic Energy	-4103.04214023	Eh
One Electron Energy	-6960.24273692	Eh
Two Electron Energy	2857.20059669	Eh
Potential Energy	-3918.32866108	Eh
Kinetic Energy	1956.34148037	Eh
Virial Ratio	2.00288585
Dispersion correction	-0.020550337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15757	-7.84213	2.31545
y	-0.22456	-0.14949	-0.37405
z	-18.44236	15.32484	-3.11753
μ [Debye]			9.91633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98718071	Eh
Final Single Point Energy	-1962.00773104
CPCM Dielectric	-0.03796142	Eh
Nuclear Repulsion	2141.05495952	Eh
Dispersion correction	-0.020550337	Eh

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