Mecarbam_CONF661_water

Title:	Mecarbam_CONF661_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382281
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_CONF661_water
S	-0.249820	1.142098	-0.790651
S	-2.958435	0.975937	1.310149
P	-1.946912	0.140494	-0.102142
O	-2.721209	-0.111062	-1.478475
O	-1.345778	-1.307048	0.213081
O	3.528366	-0.962705	-0.923329
O	0.842092	-0.071301	2.536936
O	2.774265	1.134962	-0.744186
N	2.071649	-0.512679	0.699240
C	0.548644	1.491705	0.805050
C	1.178975	0.266054	1.422688
C	-3.790494	0.735879	-1.948920
C	-2.155015	-2.313571	0.871527
C	2.325227	-1.876650	1.167920
C	2.795312	-0.014764	-0.373665
C	-3.307921	2.088090	-2.411577
C	-1.721693	-2.488344	2.303350
C	4.456926	-0.590080	-1.960666
C	5.727169	-0.004220	-1.392675
H	-0.198482	1.865351	1.504770
H	1.265342	2.290587	0.632100
H	-4.541830	0.835040	-1.163873
H	-4.235076	0.180556	-2.772665
H	-2.009401	-3.228014	0.298249
H	-3.213498	-2.052574	0.813207
H	3.314495	-1.967771	1.612483
H	2.229779	-2.581100	0.347130
H	1.588254	-2.140128	1.916821
H	-2.534436	2.002272	-3.174851
H	-2.923512	2.691861	-1.589403
H	-4.148507	2.627509	-2.848815
H	-2.313292	-3.284720	2.755937
H	-1.880847	-1.579876	2.883035
H	-0.672096	-2.773878	2.372950
H	3.978391	0.087417	-2.667484
H	4.661910	-1.523886	-2.479665
H	6.423509	0.182831	-2.210378
H	5.556055	0.942238	-0.881162
H	6.207121	-0.694367	-0.698921

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	2.087433
S1	C10	1.818250
S2	P3	1.927618
P3	O5	1.598782
P3	O4	1.599096
O4	C12	1.442913
O5	C13	1.449657
O6	C18	1.441229
O6	C15	1.318367
O7	C11	1.211960
O8	C15	1.208139
N9	C14	1.464370
N9	C15	1.386626
N9	C11	1.388045
C10	H20	1.089687
C10	H21	1.087097
C10	C11	1.510303
C12	H22	1.091163
C12	C16	1.508444
C12	H23	1.088390
C13	C17	1.506131
C13	H24	1.089062
C13	H25	1.091745
C14	H27	1.085844
C14	H26	1.088389
C14	H28	1.083237
C16	H29	1.090060
C16	H31	1.090291
C16	H30	1.090082
C17	H34	1.089967
C17	H33	1.089348
C17	H32	1.090431
C18	H36	1.087829
C18	C19	1.509756
C18	H35	1.089766
C19	H37	1.090191
C19	H38	1.089361
C19	H39	1.089932

Solvation input


CPCM Dielectric	-0.03327697Eh
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	-1961.98499574	Eh
Nuclear Repulsion	2140.92878267	Eh
Electronic Energy	-4102.91377842	Eh
One Electron Energy	-6960.59945626	Eh
Two Electron Energy	2857.68567785	Eh
Potential Energy	-3918.34953429	Eh
Kinetic Energy	1956.36453855	Eh
Virial Ratio	2.00287291
Dispersion correction	-0.020493011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.33918	-7.30706	1.03212
y	-8.00785	6.47584	-1.53201
z	-4.58357	2.80022	-1.78335
μ [Debye]			6.52638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98499574	Eh
Final Single Point Energy	-1962.00548875
CPCM Dielectric	-0.03327697	Eh
Nuclear Repulsion	2140.92878267	Eh
Dispersion correction	-0.020493011	Eh

Report data

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