Mecarbam_CONF726_water

Title:	Mecarbam_CONF726_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382276
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_CONF726_water
S	-1.376821	0.445244	2.096692
S	-3.461028	-0.982899	0.036069
P	-1.685200	-0.258828	0.157135
O	-1.293893	0.920042	-0.845583
O	-0.434801	-1.183376	-0.195118
O	2.569068	-0.385859	-1.137470
O	0.488576	2.767963	1.197959
O	2.784244	-0.600341	1.081487
N	1.799756	1.261579	0.154006
C	0.440001	0.615206	2.159566
C	0.925704	1.636780	1.152087
C	-2.134308	2.086069	-0.987146
C	-0.339637	-2.540159	0.289927
C	1.975839	2.165377	-0.985133
C	2.416325	0.009768	0.106611
C	-2.921961	2.016998	-2.270567
C	-0.429252	-3.495355	-0.870984
C	3.310565	-1.596058	-1.388659
C	4.801228	-1.357994	-1.350635
H	0.882183	-0.369119	2.100801
H	0.647838	1.004570	3.158186
H	-1.458789	2.940030	-0.984578
H	-2.797614	2.189367	-0.125225
H	-1.123372	-2.742520	1.023012
H	0.619531	-2.617834	0.800268
H	2.997658	2.111773	-1.349173
H	1.793827	3.184429	-0.664191
H	1.289265	1.923830	-1.795387
H	-2.266074	1.923653	-3.136014
H	-3.496472	2.936516	-2.384920
H	-3.620333	1.180876	-2.267348
H	-0.302570	-4.515369	-0.508371
H	0.351496	-3.301375	-1.607306
H	-1.399589	-3.429512	-1.363317
H	2.992741	-1.899121	-2.383947
H	3.006022	-2.373299	-0.687424
H	5.097614	-0.584423	-2.058968
H	5.150778	-1.075919	-0.357970
H	5.311294	-2.279562	-1.631614

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	1.825837
S1	P3	2.086312
S2	P3	1.921588
P3	O5	1.594481
P3	O4	1.596339
O4	C12	1.444284
O5	C13	1.444017
O6	C15	1.314378
O6	C18	1.441352
O7	C11	1.213573
O8	C15	1.207469
N9	C15	1.396221
N9	C11	1.378734
N9	C14	1.464750
C10	C11	1.514772
C10	H21	1.091807
C10	H20	1.080682
C12	H22	1.088844
C12	H23	1.092499
C12	C16	1.507427
C13	H24	1.092064
C13	C17	1.506036
C13	H25	1.089259
C14	H26	1.086054
C14	H27	1.083789
C14	H28	1.089147
C16	H29	1.089908
C16	H30	1.090254
C16	H31	1.089419
C17	H32	1.089938
C17	H34	1.090083
C17	H33	1.090580
C18	C19	1.510032
C18	H35	1.087868
C18	H36	1.090220
C19	H38	1.089557
C19	H37	1.089951
C19	H39	1.090139

Solvation input


CPCM Dielectric	-0.03510603Eh
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	-1961.98577030	Eh
Nuclear Repulsion	2201.11551387	Eh
Electronic Energy	-4163.10128416	Eh
One Electron Energy	-7079.79010285	Eh
Two Electron Energy	2916.68881869	Eh
Potential Energy	-3918.33373403	Eh
Kinetic Energy	1956.34796374	Eh
Virial Ratio	2.00288180
Dispersion correction	-0.023639604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.86563	-12.44207	2.42356
y	-5.44943	4.58133	-0.86810
z	-16.01146	14.55993	-1.45153
μ [Debye]			7.51194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9857703	Eh
Final Single Point Energy	-1962.0094099
CPCM Dielectric	-0.03510603	Eh
Nuclear Repulsion	2201.11551387	Eh
Dispersion correction	-0.023639604	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License