Mecarbam_CONF576_water

Title:	Mecarbam_CONF576_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382289
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_CONF576_water
S	0.156817	-1.251378	0.583306
S	-2.975520	-0.152388	1.461015
P	-1.713292	-0.502473	0.046813
O	-1.295291	0.750235	-0.854964
O	-2.151045	-1.577134	-1.055257
O	3.444938	0.729018	-1.108263
O	0.395876	2.282148	1.782441
O	3.058643	-0.494502	0.725111
N	1.882896	1.437186	0.307793
C	0.602367	-0.057380	1.879001
C	0.966376	1.308185	1.340917
C	-2.296402	1.691676	-1.321592
C	-3.043863	-2.676905	-0.780103
C	1.870303	2.668517	-0.484646
C	2.821046	0.457324	0.019585
C	-2.236503	2.971251	-0.528391
C	-2.362199	-3.797895	-0.037482
C	4.458976	-0.185874	-1.568241
C	3.863994	-1.385577	-2.264451
H	1.411860	-0.504644	2.451599
H	-0.243482	0.072440	2.553407
H	-3.292633	1.246715	-1.273404
H	-2.064251	1.866232	-2.371716
H	-3.382400	-3.007557	-1.760328
H	-3.911014	-2.308471	-0.229543
H	1.659104	2.448844	-1.528163
H	2.819450	3.194330	-0.408194
H	1.092846	3.324211	-0.113141
H	-2.479140	2.805434	0.521307
H	-2.967000	3.671613	-0.935154
H	-1.253415	3.439188	-0.596192
H	-2.081522	-3.508076	0.975340
H	-1.472172	-4.144901	-0.562299
H	-3.052544	-4.638251	0.039932
H	5.103714	-0.476940	-0.738646
H	5.053180	0.405387	-2.261761
H	4.675119	-1.992831	-2.667135
H	3.283519	-2.013844	-1.590239
H	3.228651	-1.086241	-3.097790

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	1.817408
S1	P3	2.084704
S2	P3	1.927627
P3	O5	1.600338
P3	O4	1.599126
O4	C12	1.451302
O5	C13	1.443028
O6	C15	1.317232
O6	C18	1.441139
O7	C11	1.212030
O8	C15	1.208384
N9	C15	1.386838
N9	C11	1.387082
N9	C14	1.464341
C10	H20	1.087747
C10	C11	1.512218
C10	H21	1.089558
C12	H23	1.089552
C12	H22	1.092149
C12	C16	1.506674
C13	H25	1.091243
C13	H24	1.088476
C13	C17	1.507571
C14	H28	1.082770
C14	H27	1.087752
C14	H26	1.087101
C16	H31	1.090882
C16	H29	1.090061
C16	H30	1.090683
C17	H32	1.090222
C17	H34	1.090306
C17	H33	1.089951
C18	H36	1.087951
C18	H35	1.090245
C18	C19	1.509304
C19	H37	1.090337
C19	H39	1.089824
C19	H38	1.089143

Solvation input


CPCM Dielectric	-0.03316785Eh
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	-1961.98536028	Eh
Nuclear Repulsion	2162.90483038	Eh
Electronic Energy	-4124.89019066	Eh
One Electron Energy	-7004.43267299	Eh
Two Electron Energy	2879.54248232	Eh
Potential Energy	-3918.33864762	Eh
Kinetic Energy	1956.35328734	Eh
Virial Ratio	2.00287886
Dispersion correction	-0.021084881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.88147	-2.90871	0.97276
y	-0.46413	0.11694	-0.34719
z	-13.09991	10.57296	-2.52695
μ [Debye]			6.93882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98536028	Eh
Final Single Point Energy	-1962.00644516
CPCM Dielectric	-0.03316785	Eh
Nuclear Repulsion	2162.90483038	Eh
Dispersion correction	-0.021084881	Eh

Report data

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