Mecarbam_CONF886_water

Title:	Mecarbam_CONF886_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382264
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_CONF886_water
S	0.124662	-1.100501	1.141183
S	-2.848069	0.361201	2.049397
P	-1.726007	-0.279617	0.624792
O	-1.256970	0.820816	-0.445874
O	-2.406544	-1.477242	-0.180432
O	3.222583	0.301195	-1.367241
O	0.685373	2.595133	1.520298
O	3.032453	-0.530755	0.700655
N	1.911475	1.376168	0.070551
C	0.799470	0.311557	2.066157
C	1.140829	1.514103	1.213898
C	-2.076932	1.957590	-0.795583
C	-1.829502	-2.073616	-1.370112
C	1.854073	2.439865	-0.934048
C	2.749457	0.291347	-0.138120
C	-3.299770	1.564586	-1.586917
C	-1.476129	-3.514012	-1.104790
C	4.097501	-0.768177	-1.772762
C	3.320441	-1.993353	-2.189461
H	1.665112	-0.061718	2.609637
H	0.065472	0.636050	2.802907
H	-1.420134	2.597034	-1.382804
H	-2.349427	2.495066	0.114301
H	-0.956451	-1.510654	-1.704753
H	-2.589712	-1.992816	-2.146124
H	2.816995	2.935951	-1.037185
H	1.125608	3.180438	-0.628405
H	1.548097	2.039953	-1.896969
H	-3.035180	0.989759	-2.474692
H	-3.813276	2.468517	-1.915655
H	-4.005709	0.985628	-0.990982
H	-1.122257	-3.968146	-2.030493
H	-2.341522	-4.081980	-0.764052
H	-0.681963	-3.611381	-0.363858
H	4.812358	-0.990261	-0.980425
H	4.649112	-0.356185	-2.615137
H	2.773735	-2.439655	-1.359342
H	2.616121	-1.762880	-2.988505
H	4.019157	-2.740182	-2.567201

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	1.817925
S1	P3	2.089375
S2	P3	1.923323
P3	O5	1.595563
P3	O4	1.605389
O4	C12	1.444607
O5	C13	1.450510
O6	C15	1.317074
O6	C18	1.439960
O7	C11	1.212414
O8	C15	1.208090
N9	C15	1.386576
N9	C11	1.385700
N9	C14	1.464229
C10	C11	1.512940
C10	H20	1.088136
C10	H21	1.089426
C12	H23	1.091340
C12	H22	1.088623
C12	C16	1.508640
C13	C17	1.506655
C13	H25	1.089331
C13	H24	1.091389
C14	H27	1.082833
C14	H26	1.088098
C14	H28	1.086631
C16	H31	1.090266
C16	H29	1.090219
C16	H30	1.090343
C17	H34	1.090486
C17	H33	1.089768
C17	H32	1.090133
C18	H35	1.090018
C18	H36	1.087937
C18	C19	1.509476
C19	H39	1.090250
C19	H38	1.089796
C19	H37	1.089574

Solvation input


CPCM Dielectric	-0.03717353Eh
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	-1961.98519506	Eh
Nuclear Repulsion	2182.01610709	Eh
Electronic Energy	-4144.00130214	Eh
One Electron Energy	-7041.81478888	Eh
Two Electron Energy	2897.81348674	Eh
Potential Energy	-3918.33415180	Eh
Kinetic Energy	1956.34895674	Eh
Virial Ratio	2.00288100
Dispersion correction	-0.021805357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.91604	-3.18572	1.73032
y	-4.87689	4.37036	-0.50653
z	-22.90981	19.11628	-3.79353
μ [Debye]			10.67598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98519506	Eh
Final Single Point Energy	-1962.00700041
CPCM Dielectric	-0.03717353	Eh
Nuclear Repulsion	2182.01610709	Eh
Dispersion correction	-0.021805357	Eh

Report data

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