Mecarbam_CONF457_water

Title:	Mecarbam_CONF457_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382297
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_CONF457_water
S	-0.033248	-1.434127	0.363823
S	-2.856036	-0.078483	1.743674
P	-1.800618	-0.341499	0.153727
O	-1.253691	0.980742	-0.561228
O	-2.496852	-1.118679	-1.059349
O	3.645772	0.530907	-1.019585
O	0.595474	1.787956	2.002566
O	2.985628	-1.040433	0.420621
N	2.057310	1.070716	0.441384
C	0.672079	-0.550599	1.788814
C	1.117682	0.850057	1.437721
C	-1.940992	2.248438	-0.479851
C	-3.519268	-2.119430	-0.861730
C	2.178203	2.424868	-0.105223
C	2.906960	0.079055	-0.027212
C	-3.236394	2.255188	-1.251518
C	-2.960029	-3.424993	-0.355306
C	4.656617	-0.346789	-1.553516
C	5.396707	0.409322	-2.625063
H	1.477994	-1.171061	2.171248
H	-0.085012	-0.468377	2.567454
H	-1.233842	2.965712	-0.892670
H	-2.105579	2.500746	0.568846
H	-3.974114	-2.243925	-1.842858
H	-4.279548	-1.726767	-0.184665
H	3.167711	2.836283	0.079657
H	1.451601	3.068265	0.374311
H	1.979101	2.423525	-1.173924
H	-3.645970	3.265553	-1.241954
H	-3.981024	1.595547	-0.805307
H	-3.087731	1.964777	-2.291103
H	-2.179858	-3.810886	-1.011317
H	-3.763525	-4.161593	-0.323578
H	-2.556834	-3.335678	0.653759
H	4.182644	-1.241330	-1.959998
H	5.332245	-0.648394	-0.751560
H	5.883194	1.299913	-2.227719
H	6.171556	-0.236653	-3.037151
H	4.738654	0.702849	-3.442444

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	1.818985
S1	P3	2.088438
S2	P3	1.926400
P3	O4	1.599566
P3	O5	1.600095
O4	C12	1.444319
O5	C13	1.444261
O6	C18	1.441263
O6	C15	1.317125
O7	C11	1.213015
O8	C15	1.208303
N9	C11	1.387184
N9	C14	1.465306
N9	C15	1.387400
C10	H20	1.086613
C10	C11	1.511180
C10	H21	1.089141
C12	H23	1.091107
C12	H22	1.088560
C12	C16	1.507840
C13	C17	1.507882
C13	H24	1.088575
C13	H25	1.091159
C14	H26	1.087460
C14	H28	1.087090
C14	H27	1.082526
C16	H30	1.090277
C16	H31	1.089576
C16	H29	1.090267
C17	H34	1.090301
C17	H33	1.090501
C17	H32	1.089922
C18	H36	1.091133
C18	C19	1.505872
C18	H35	1.090909
C19	H38	1.089721
C19	H39	1.089635
C19	H37	1.089818

Solvation input


CPCM Dielectric	-0.03311422Eh
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	-1961.98639046	Eh
Nuclear Repulsion	2137.88589595	Eh
Electronic Energy	-4099.87228641	Eh
One Electron Energy	-6954.43542092	Eh
Two Electron Energy	2854.56313451	Eh
Potential Energy	-3918.34859581	Eh
Kinetic Energy	1956.36220535	Eh
Virial Ratio	2.00287482
Dispersion correction	-0.020092121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87522	-3.71946	1.15576
y	3.74519	-3.54034	0.20485
z	-14.69307	12.44470	-2.24837
μ [Debye]			6.44680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98639046	Eh
Final Single Point Energy	-1962.00648258
CPCM Dielectric	-0.03311422	Eh
Nuclear Repulsion	2137.88589595	Eh
Dispersion correction	-0.020092121	Eh

Report data

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