Mecarbam_CONF1045_water

Title:	Mecarbam_CONF1045_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382322
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_CONF1045_water
S	-1.549636	0.236084	1.876574
S	-3.398206	-0.806939	-0.613044
P	-1.580175	-0.501909	-0.071999
O	-0.679375	0.470528	-0.963677
O	-0.570116	-1.736452	-0.109278
O	2.606811	0.558800	-1.170010
O	0.397126	2.662205	1.982760
O	2.466259	-0.676159	0.689174
N	1.840231	1.543799	0.676875
C	0.244001	0.325680	2.207747
C	0.837194	1.589123	1.621325
C	-1.181860	1.750657	-1.407097
C	-0.906088	-2.978196	0.543105
C	2.262661	2.822431	0.099124
C	2.313158	0.363059	0.096081
C	-0.934335	1.883897	-2.886393
C	0.257086	-3.920548	0.383341
C	3.209329	-0.519037	-1.915637
C	2.188124	-1.515641	-2.408086
H	0.716753	-0.606401	1.930515
H	0.323725	0.413070	3.293291
H	-0.659529	2.522536	-0.842593
H	-2.247865	1.838895	-1.186227
H	-1.809939	-3.387389	0.087990
H	-1.112348	-2.790558	1.599665
H	2.279439	3.577209	0.878070
H	1.594507	3.150805	-0.696326
H	3.270924	2.734313	-0.291086
H	0.125463	1.787833	-3.124947
H	-1.265223	2.868427	-3.217023
H	-1.490689	1.134989	-3.450181
H	0.016794	-4.863756	0.873723
H	1.161452	-3.523104	0.843934
H	0.459765	-4.132426	-0.666476
H	3.984621	-0.996782	-1.315789
H	3.692974	-0.019866	-2.752261
H	1.765369	-2.114161	-1.603995
H	1.377674	-1.023245	-2.945968
H	2.678708	-2.198101	-3.102354

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	1.826154
S1	P3	2.083867
S2	P3	1.921200
P3	O5	1.595527
P3	O4	1.597549
O4	C12	1.444937
O5	C13	1.442362
O6	C18	1.442470
O6	C15	1.314357
O7	C11	1.214825
O8	C15	1.206306
N9	C15	1.398259
N9	C14	1.465313
N9	C11	1.378450
C10	H21	1.091970
C10	C11	1.513954
C10	H20	1.081262
C12	H22	1.089629
C12	H23	1.092216
C12	C16	1.505768
C13	C17	1.505498
C13	H25	1.092735
C13	H24	1.091565
C14	H26	1.084771
C14	H28	1.084723
C14	H27	1.089495
C16	H29	1.090554
C16	H30	1.090001
C16	H31	1.090069
C17	H32	1.089888
C17	H33	1.089947
C17	H34	1.089994
C18	H36	1.087669
C18	H35	1.090475
C18	C19	1.509498
C19	H39	1.090152
C19	H38	1.090229
C19	H37	1.087893

Solvation input


CPCM Dielectric	-0.03656531Eh
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	-1961.98846827	Eh
Nuclear Repulsion	2221.73560583	Eh
Electronic Energy	-4183.72407411	Eh
One Electron Energy	-7121.03207995	Eh
Two Electron Energy	2937.30800585	Eh
Potential Energy	-3918.33118570	Eh
Kinetic Energy	1956.34271743	Eh
Virial Ratio	2.00288587
Dispersion correction	-0.024714740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.55645	-12.92866	2.62779
y	-4.79716	4.44430	-0.35287
z	-14.39628	13.19529	-1.20098
μ [Debye]			7.39841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98846827	Eh
Final Single Point Energy	-1962.01318301
CPCM Dielectric	-0.03656531	Eh
Nuclear Repulsion	2221.73560583	Eh
Dispersion correction	-0.024714740	Eh

Report data

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