Mecarbam_CONF247_water

Title:	Mecarbam_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382308
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_CONF247_water
S	-1.449022	0.001820	-1.868786
S	0.018089	-1.821729	0.617141
P	-1.406345	-0.619330	0.134467
O	-1.347338	0.706041	1.020893
O	-2.913124	-1.122782	0.298552
O	3.320986	0.191469	0.710966
O	0.139962	2.552166	-1.389021
O	2.998004	-0.230858	-1.461226
N	1.789914	1.392614	-0.375076
C	0.330245	0.307022	-2.101125
C	0.760262	1.516125	-1.290597
C	-2.267583	1.815552	0.905082
C	-3.291379	-2.516466	0.233010
C	1.879789	2.362911	0.717801
C	2.730771	0.373679	-0.448960
C	-3.343827	1.742941	1.957962
C	-3.174441	-3.094906	-1.154677
C	4.375140	-0.789986	0.779840
C	4.862669	-0.834555	2.203550
H	0.455536	0.529825	-3.162261
H	0.855165	-0.616157	-1.891355
H	-2.695403	1.853902	-0.098418
H	-1.657188	2.707431	1.036607
H	-4.323887	-2.532390	0.575569
H	-2.689806	-3.081464	0.946715
H	1.554540	1.919647	1.657143
H	1.242770	3.209924	0.495574
H	2.897307	2.729803	0.822205
H	-2.918444	1.685079	2.959606
H	-4.009130	0.894031	1.809646
H	-3.945664	2.650506	1.905067
H	-3.579815	-4.106916	-1.142862
H	-2.138458	-3.158956	-1.487095
H	-3.742200	-2.516445	-1.883009
H	5.177761	-0.505246	0.097913
H	3.984627	-1.759969	0.469451
H	5.264070	0.126420	2.524492
H	4.072180	-1.133576	2.891500
H	5.662929	-1.570333	2.276661

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	2.097778
S1	C10	1.820143
S2	P3	1.925552
P3	O4	1.595569
P3	O5	1.597113
O4	C12	1.446125
O5	C13	1.445589
O6	C15	1.314147
O6	C18	1.441956
O7	C11	1.211545
O8	C15	1.208950
N9	C14	1.464218
N9	C11	1.383335
N9	C15	1.388848
C10	C11	1.517828
C10	H20	1.091489
C10	H21	1.082499
C12	H23	1.088728
C12	H22	1.091564
C12	C16	1.507359
C13	H25	1.091095
C13	H24	1.087967
C13	C17	1.507960
C14	H28	1.086671
C14	H27	1.082871
C14	H26	1.088409
C16	H29	1.089766
C16	H31	1.090266
C16	H30	1.088703
C17	H33	1.089892
C17	H34	1.089695
C17	H32	1.090244
C18	C19	1.505530
C18	H36	1.090738
C18	H35	1.091010
C19	H37	1.089770
C19	H38	1.089753
C19	H39	1.089555

Solvation input


CPCM Dielectric	-0.03259126Eh
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	-1961.98465690	Eh
Nuclear Repulsion	2166.39167932	Eh
Electronic Energy	-4128.37633622	Eh
One Electron Energy	-7011.45003289	Eh
Two Electron Energy	2883.07369667	Eh
Potential Energy	-3918.33324569	Eh
Kinetic Energy	1956.34858879	Eh
Virial Ratio	2.00288091
Dispersion correction	-0.021501464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58799	-0.85351	-0.26552
y	-0.96375	0.87167	-0.09208
z	11.22141	-10.14604	1.07538
μ [Debye]			2.82519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9846569	Eh
Final Single Point Energy	-1962.00615837
CPCM Dielectric	-0.03259126	Eh
Nuclear Repulsion	2166.39167932	Eh
Dispersion correction	-0.021501464	Eh

Report data

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