Mecarbam_CONF439_water

Title:	Mecarbam_CONF439_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382300
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_CONF439_water
S	-1.336375	0.037349	-1.916897
S	0.173820	-1.935290	0.416604
P	-1.278255	-0.731630	0.034291
O	-1.273903	0.502608	1.040160
O	-2.772429	-1.282966	0.160685
O	3.295069	0.218806	0.771973
O	0.154062	2.630252	-1.332697
O	3.114521	-0.023182	-1.445461
N	1.791912	1.464223	-0.304399
C	0.429538	0.422322	-2.130442
C	0.798294	1.607034	-1.255005
C	-2.234278	1.586302	1.000456
C	-3.201913	-2.488673	-0.510137
C	1.814523	2.376802	0.840084
C	2.769687	0.482496	-0.402948
C	-3.278830	1.420131	2.074312
C	-4.404778	-3.030200	0.214921
C	4.365932	-0.745480	0.824586
C	4.795682	-0.869615	2.262182
H	0.546870	0.703520	-3.178220
H	0.991069	-0.488565	-1.965293
H	-2.689784	1.658039	0.010942
H	-1.652209	2.492567	1.160416
H	-2.387101	-3.215743	-0.511899
H	-3.443960	-2.244821	-1.545981
H	1.484280	1.871980	1.745782
H	1.148658	3.208430	0.644882
H	2.813187	2.778254	0.991479
H	-2.827088	1.346893	3.063359
H	-3.903908	0.544159	1.907732
H	-3.926675	2.297220	2.069780
H	-4.163448	-3.298632	1.243078
H	-4.749975	-3.928932	-0.295643
H	-5.226100	-2.313670	0.221647
H	5.190035	-0.406064	0.195328
H	4.006204	-1.700420	0.438919
H	5.168041	0.075766	2.656194
H	3.982727	-1.220050	2.897849
H	5.603965	-1.597615	2.324107

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	2.098057
S1	C10	1.819960
S2	P3	1.924443
P3	O5	1.597655
P3	O4	1.592211
O4	C12	1.448547
O5	C13	1.445056
O6	C15	1.313772
O6	C18	1.442000
O7	C11	1.211629
O8	C15	1.208906
N9	C14	1.463951
N9	C11	1.382506
N9	C15	1.389080
C10	C11	1.518523
C10	H20	1.091182
C10	H21	1.082731
C12	H23	1.088902
C12	H22	1.091682
C12	C16	1.507272
C13	H24	1.092041
C13	H25	1.091340
C13	C17	1.505272
C14	H28	1.086929
C14	H27	1.083091
C14	H26	1.088207
C16	H29	1.089793
C16	H31	1.090417
C16	H30	1.088944
C17	H32	1.089680
C17	H34	1.089968
C17	H33	1.089750
C18	C19	1.505582
C18	H36	1.090896
C18	H35	1.091015
C19	H37	1.089790
C19	H38	1.089850
C19	H39	1.089560

Solvation input


CPCM Dielectric	-0.03354158Eh
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	-1961.98628199	Eh
Nuclear Repulsion	2154.48245978	Eh
Electronic Energy	-4116.46874177	Eh
One Electron Energy	-6987.42860975	Eh
Two Electron Energy	2870.95986798	Eh
Potential Energy	-3918.32848925	Eh
Kinetic Energy	1956.34220727	Eh
Virial Ratio	2.00288501
Dispersion correction	-0.021095452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.92732	2.48118	-0.44614
y	-1.14203	1.12833	-0.01370
z	14.01565	-13.07340	0.94225
μ [Debye]			2.65014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98628199	Eh
Final Single Point Energy	-1962.00737744
CPCM Dielectric	-0.03354158	Eh
Nuclear Repulsion	2154.48245978	Eh
Dispersion correction	-0.021095452	Eh

Report data

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