Mecarbam_CONF572_water

Title:	Mecarbam_CONF572_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382290
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_CONF572_water
S	0.240029	-1.272849	0.186016
S	-2.506197	-0.248320	1.962411
P	-1.639156	-0.363351	0.246147
O	-1.321436	1.028687	-0.473914
O	-2.397622	-1.180066	-0.900466
O	3.096484	-0.410414	-0.204823
O	0.840804	1.952553	1.962216
O	2.990484	1.034879	-1.909109
N	1.901331	1.490674	0.026736
C	1.036710	-0.347427	1.532688
C	1.274218	1.111202	1.204364
C	-2.160048	2.193139	-0.294778
C	-3.288119	-2.280966	-0.614769
C	1.678212	2.847738	-0.473318
C	2.687634	0.691769	-0.790521
C	-3.517190	2.037274	-0.934400
C	-2.554120	-3.522818	-0.174274
C	3.885332	-1.343852	-0.970653
C	5.347559	-0.970331	-0.971553
H	1.953933	-0.875533	1.784242
H	0.395049	-0.379127	2.412281
H	-1.600704	3.003700	-0.758111
H	-2.247929	2.408853	0.771341
H	-3.818228	-2.452563	-1.549501
H	-4.016970	-1.967178	0.134159
H	1.050919	3.391422	0.221307
H	1.180815	2.819949	-1.440078
H	2.620152	3.383506	-0.570805
H	-3.437363	1.790755	-1.992819
H	-4.053822	2.982658	-0.850817
H	-4.119899	1.274890	-0.439850
H	-2.070531	-3.393079	0.794079
H	-1.803687	-3.827713	-0.903531
H	-3.272836	-4.336613	-0.075165
H	3.486580	-1.428211	-1.981556
H	3.730727	-2.296735	-0.468868
H	5.907255	-1.747179	-1.492928
H	5.535181	-0.027236	-1.483206
H	5.740186	-0.902212	0.042771

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	2.088573
S1	C10	1.817865
S2	P3	1.926280
P3	O4	1.599126
P3	O5	1.599067
O4	C12	1.446136
O5	C13	1.444503
O6	C18	1.442249
O6	C15	1.313396
O7	C11	1.212460
O8	C15	1.208587
N9	C14	1.463372
N9	C11	1.387111
N9	C15	1.387238
C10	H21	1.089228
C10	H20	1.087876
C10	C11	1.513871
C12	H23	1.091268
C12	H22	1.088371
C12	C16	1.508391
C13	C17	1.508306
C13	H24	1.088203
C13	H25	1.091137
C14	H26	1.082401
C14	H28	1.088027
C14	H27	1.087567
C16	H29	1.089676
C16	H30	1.090280
C16	H31	1.090444
C17	H32	1.090137
C17	H34	1.090247
C17	H33	1.089920
C18	H36	1.087969
C18	C19	1.509181
C18	H35	1.089975
C19	H38	1.089229
C19	H37	1.090222
C19	H39	1.089793

Solvation input


CPCM Dielectric	-0.03519384Eh
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	-1961.98409510	Eh
Nuclear Repulsion	2170.34135729	Eh
Electronic Energy	-4132.32545239	Eh
One Electron Energy	-7018.69547248	Eh
Two Electron Energy	2886.37002009	Eh
Potential Energy	-3918.35325519	Eh
Kinetic Energy	1956.36916009	Eh
Virial Ratio	2.00287008
Dispersion correction	-0.021420270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21670	-1.82299	0.39371
y	-2.11740	0.76551	-1.35188
z	-8.46377	7.59442	-0.86935
μ [Debye]			4.20617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9840951	Eh
Final Single Point Energy	-1962.00551537
CPCM Dielectric	-0.03519384	Eh
Nuclear Repulsion	2170.34135729	Eh
Dispersion correction	-0.021420270	Eh

Report data

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