Mecarbam_CONF906_water

Title:	Mecarbam_CONF906_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382257
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_CONF906_water
S	0.054678	0.445579	1.846805
S	-2.723448	-1.361702	1.856276
P	-1.690553	-0.094118	0.843828
O	-2.328362	1.334489	0.538709
O	-1.242065	-0.579939	-0.618942
O	3.230264	-0.687173	-0.923252
O	0.089542	2.483443	-1.262776
O	2.988159	0.660919	0.838928
N	1.641138	0.865660	-1.019421
C	0.562190	1.968113	0.977569
C	0.760134	1.807432	-0.511932
C	-3.636287	1.502888	-0.058897
C	-1.098577	-1.970860	-0.971979
C	1.496074	0.473542	-2.423418
C	2.653102	0.294265	-0.261941
C	-3.604923	1.412187	-1.564857
C	0.073260	-2.642933	-0.300740
C	4.317501	-1.384110	-0.284617
C	4.698938	-2.533641	-1.179713
H	1.468396	2.296780	1.481424
H	-0.193585	2.735035	1.124960
H	-3.954778	2.493159	0.260637
H	-4.327906	0.774820	0.369962
H	-0.975811	-1.966152	-2.053518
H	-2.028600	-2.492430	-0.740568
H	2.376101	0.750845	-3.000015
H	0.639978	0.981562	-2.849011
H	1.331814	-0.597601	-2.509316
H	-2.847930	2.071903	-1.988772
H	-4.574339	1.729308	-1.950166
H	-3.426316	0.398467	-1.919323
H	-0.049521	-2.699288	0.780712
H	1.014880	-2.142567	-0.520532
H	0.146320	-3.664507	-0.675134
H	3.996811	-1.742187	0.694290
H	5.152595	-0.695753	-0.145109
H	5.529585	-3.073060	-0.725771
H	3.873678	-3.234815	-1.303560
H	5.020812	-2.192283	-2.163258

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	2.084003
S1	C10	1.825171
S2	P3	1.923198
P3	O5	1.605260
P3	O4	1.593994
O4	C12	1.447812
O5	C13	1.442181
O6	C18	1.440715
O6	C15	1.316689
O7	C11	1.212622
O8	C15	1.207730
N9	C11	1.385874
N9	C14	1.464926
N9	C15	1.387206
C10	C11	1.511163
C10	H20	1.087705
C10	H21	1.086779
C12	H22	1.088198
C12	H23	1.091943
C12	C16	1.509015
C13	H24	1.088494
C13	H25	1.091114
C13	C17	1.508458
C14	H28	1.087064
C14	H27	1.082642
C14	H26	1.088030
C16	H29	1.089939
C16	H30	1.090319
C16	H31	1.088657
C17	H34	1.090469
C17	H32	1.089858
C17	H33	1.088725
C18	H36	1.091183
C18	H35	1.090560
C18	C19	1.506025
C19	H37	1.089500
C19	H39	1.089720
C19	H38	1.089971

Solvation input


CPCM Dielectric	-0.03466072Eh
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	-1961.98489354	Eh
Nuclear Repulsion	2192.67471967	Eh
Electronic Energy	-4154.65961321	Eh
One Electron Energy	-7063.25904352	Eh
Two Electron Energy	2908.59943031	Eh
Potential Energy	-3918.33900670	Eh
Kinetic Energy	1956.35411317	Eh
Virial Ratio	2.00287820
Dispersion correction	-0.023248765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.66192	-7.27467	1.38726
y	-9.90471	8.87440	-1.03032
z	-18.20033	15.98855	-2.21178
μ [Debye]			7.13426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98489354	Eh
Final Single Point Energy	-1962.0081423
CPCM Dielectric	-0.03466072	Eh
Nuclear Repulsion	2192.67471967	Eh
Dispersion correction	-0.023248765	Eh

Report data

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