Mecarbam_CONF823_water

Title:	Mecarbam_CONF823_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382271
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_CONF823_water
S	-0.916488	1.045595	2.211883
S	-3.288779	-0.980761	1.174409
P	-1.543714	-0.296404	0.750798
O	-1.391330	0.469398	-0.649367
O	-0.324198	-1.319490	0.663725
O	2.899024	-0.398020	-1.380929
O	0.409565	2.985762	0.197299
O	3.242139	0.261860	0.731298
N	1.683131	1.296684	-0.596266
C	0.842232	1.271908	1.765876
C	0.979771	1.938855	0.409903
C	-2.358219	1.453568	-1.074606
C	-0.432247	-2.612758	0.024424
C	1.421612	1.662068	-1.989804
C	2.659764	0.349084	-0.324555
C	-3.248098	0.887347	-2.151461
C	-0.468699	-2.517141	-1.480574
C	3.915706	-1.414729	-1.276561
C	3.391034	-2.666344	-0.614889
H	1.347726	0.323845	1.884162
H	1.234814	1.950774	2.525680
H	-1.782222	2.298621	-1.447906
H	-2.946708	1.806098	-0.224499
H	-1.312039	-3.130329	0.411856
H	0.450600	-3.153624	0.359577
H	2.335599	1.985849	-2.482916
H	0.716792	2.484056	-2.018006
H	0.993380	0.824673	-2.536025
H	-3.844493	0.053985	-1.781494
H	-2.667100	0.550227	-3.010120
H	-3.930819	1.664813	-2.495259
H	-0.378601	-3.522029	-1.894169
H	0.361030	-1.923039	-1.864365
H	-1.403567	-2.092745	-1.846626
H	4.787436	-1.016965	-0.756416
H	4.201658	-1.613170	-2.307215
H	4.182154	-3.416657	-0.610616
H	3.093078	-2.495520	0.419046
H	2.543635	-3.080716	-1.161332

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	2.080659
S1	C10	1.828452
S2	P3	1.921729
P3	O5	1.594210
P3	O4	1.603164
O4	C12	1.443708
O5	C13	1.446694
O6	C18	1.441607
O6	C15	1.315802
O7	C11	1.210929
O8	C15	1.208964
N9	C15	1.387654
N9	C11	1.385451
N9	C14	1.464188
C10	H20	1.080897
C10	H21	1.091917
C10	C11	1.517365
C12	H23	1.092373
C12	H22	1.088687
C12	C16	1.507351
C13	H25	1.088247
C13	H24	1.091795
C13	C17	1.508473
C14	H26	1.087826
C14	H27	1.083158
C14	H28	1.087644
C16	H29	1.089520
C16	H30	1.090185
C16	H31	1.090302
C17	H32	1.090403
C17	H34	1.089993
C17	H33	1.090277
C18	H35	1.090266
C18	H36	1.087840
C18	C19	1.509845
C19	H37	1.090348
C19	H38	1.089486
C19	H39	1.090133

Solvation input


CPCM Dielectric	-0.03458434Eh
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	-1961.98494907	Eh
Nuclear Repulsion	2209.95299213	Eh
Electronic Energy	-4171.93794120	Eh
One Electron Energy	-7097.29296194	Eh
Two Electron Energy	2925.35502074	Eh
Potential Energy	-3918.32643387	Eh
Kinetic Energy	1956.34148480	Eh
Virial Ratio	2.00288470
Dispersion correction	-0.024629976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.69844	-6.73556	1.96289
y	-11.12453	9.72100	-1.40353
z	-21.13301	18.52134	-2.61167
μ [Debye]			9.03810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98494907	Eh
Final Single Point Energy	-1962.00957904
CPCM Dielectric	-0.03458434	Eh
Nuclear Repulsion	2209.95299213	Eh
Dispersion correction	-0.024629976	Eh

Report data

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