Mecarbam_CONF890_water

Title:	Mecarbam_CONF890_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382262
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_CONF890_water
S	0.121410	-1.049602	1.143803
S	-2.861173	0.402630	2.034434
P	-1.748935	-0.273503	0.618112
O	-1.313615	0.792201	-0.497628
O	-2.427564	-1.506925	-0.129523
O	3.151221	0.194521	-1.448806
O	0.590998	2.647185	1.291435
O	3.057165	-0.461962	0.687964
N	1.903247	1.388039	-0.046833
C	0.791293	0.413270	1.992483
C	1.102638	1.570296	1.069364
C	-2.133127	1.928236	-0.850244
C	-1.870676	-2.161745	-1.296841
C	1.833436	2.382875	-1.119181
C	2.733140	0.286077	-0.203129
C	-3.397170	1.528846	-1.570566
C	-1.353336	-3.532352	-0.940620
C	4.051431	-0.877350	-1.790542
C	3.314848	-2.170419	-2.040395
H	1.666703	0.075333	2.542619
H	0.061664	0.765445	2.720841
H	-1.494610	2.536852	-1.488065
H	-2.356067	2.499822	0.051964
H	-1.088567	-1.549745	-1.748793
H	-2.688962	-2.229264	-2.012185
H	1.362035	1.965541	-2.006368
H	2.825446	2.747589	-1.373683
H	1.246100	3.227717	-0.782486
H	-3.184595	0.923543	-2.451715
H	-3.913783	2.430365	-1.900845
H	-4.080707	0.978981	-0.923161
H	-1.047337	-4.042006	-1.854383
H	-2.121699	-4.139096	-0.462081
H	-0.484790	-3.488990	-0.282812
H	4.813478	-0.986788	-1.018610
H	4.542372	-0.532138	-2.697974
H	4.030587	-2.921767	-2.374753
H	2.828274	-2.552046	-1.143603
H	2.564811	-2.055294	-2.822681

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	1.819064
S1	P3	2.092097
S2	P3	1.923590
P3	O5	1.593997
P3	O4	1.603154
O4	C12	1.444477
O5	C13	1.449671
O6	C15	1.317150
O6	C18	1.440857
O7	C11	1.212758
O8	C15	1.207726
N9	C15	1.388334
N9	C11	1.385672
N9	C14	1.464412
C10	C11	1.512545
C10	H20	1.087747
C10	H21	1.089445
C12	H23	1.091051
C12	H22	1.088546
C12	C16	1.508702
C13	C17	1.507680
C13	H24	1.091100
C13	H25	1.088976
C14	H27	1.087139
C14	H28	1.082629
C14	H26	1.087882
C16	H31	1.090279
C16	H29	1.089956
C16	H30	1.090280
C17	H34	1.090396
C17	H33	1.089734
C17	H32	1.090113
C18	H35	1.090216
C18	H36	1.087946
C18	C19	1.508976
C19	H37	1.090230
C19	H39	1.089854
C19	H38	1.089325

Solvation input


CPCM Dielectric	-0.03682205Eh
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	-1961.98503377	Eh
Nuclear Repulsion	2183.40502462	Eh
Electronic Energy	-4145.39005839	Eh
One Electron Energy	-7044.66180088	Eh
Two Electron Energy	2899.27174249	Eh
Potential Energy	-3918.33139476	Eh
Kinetic Energy	1956.34636099	Eh
Virial Ratio	2.00288225
Dispersion correction	-0.021828188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07084	-3.32843	1.74241
y	-5.81451	5.14400	-0.67052
z	-22.15828	18.41353	-3.74475
μ [Debye]			10.63576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98503377	Eh
Final Single Point Energy	-1962.00686196
CPCM Dielectric	-0.03682205	Eh
Nuclear Repulsion	2183.40502462	Eh
Dispersion correction	-0.021828188	Eh

Report data

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