Mecarbam_CONF1093_water

Title:	Mecarbam_CONF1093_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382312
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_CONF1093_water
S	0.035423	-1.008509	0.429341
S	-2.904423	-0.688546	2.142925
P	-1.999333	-0.504570	0.456241
O	-2.120620	0.981474	-0.112991
O	-2.500937	-1.410401	-0.762025
O	3.624958	0.803921	-1.152909
O	0.458853	2.440921	1.562090
O	2.900522	-0.586406	0.438172
N	2.052650	1.548552	0.234937
C	0.638966	0.104176	1.740222
C	1.047048	1.448190	1.187985
C	-1.618507	1.381904	-1.408749
C	-3.124871	-2.701211	-0.594222
C	2.220253	2.828707	-0.458675
C	2.868702	0.483096	-0.123450
C	-1.629932	2.886660	-1.477394
C	-2.125580	-3.784353	-0.273844
C	4.555069	-0.181284	-1.646276
C	3.888979	-1.187263	-2.553464
H	1.448074	-0.404005	2.257138
H	-0.156603	0.273350	2.465921
H	-2.256001	0.953279	-2.183279
H	-0.606528	0.995736	-1.549678
H	-3.618049	-2.893927	-1.544826
H	-3.894463	-2.633596	0.176714
H	1.919419	2.748752	-1.501430
H	3.251838	3.165287	-0.402382
H	1.601970	3.576845	0.019596
H	-2.637454	3.286468	-1.360274
H	-1.260352	3.196315	-2.454917
H	-0.986228	3.333351	-0.720186
H	-1.674097	-3.648311	0.709266
H	-1.332825	-3.833668	-1.020481
H	-2.639940	-4.745696	-0.269077
H	5.064491	-0.662664	-0.811393
H	5.291339	0.402538	-2.194081
H	3.160772	-1.804544	-2.028969
H	3.393280	-0.698675	-3.392152
H	4.653275	-1.850081	-2.959740

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	1.822290
S1	P3	2.096404
S2	P3	1.923002
P3	O4	1.595952
P3	O5	1.598846
O4	C12	1.446185
O5	C13	1.443483
O6	C15	1.317056
O6	C18	1.441925
O7	C11	1.213030
O8	C15	1.208415
N9	C15	1.389093
N9	C11	1.389103
N9	C14	1.465601
C10	H20	1.086327
C10	C11	1.509261
C10	H21	1.090041
C12	C16	1.506364
C12	H22	1.090878
C12	H23	1.092286
C13	C17	1.508118
C13	H24	1.088123
C13	H25	1.091415
C14	H27	1.086565
C14	H26	1.088224
C14	H28	1.082002
C16	H30	1.089966
C16	H31	1.089611
C16	H29	1.090259
C17	H34	1.090307
C17	H32	1.090344
C17	H33	1.090119
C18	H36	1.087673
C18	H35	1.090077
C18	C19	1.509523
C19	H39	1.090200
C19	H38	1.089878
C19	H37	1.089227

Solvation input


CPCM Dielectric	-0.03702161Eh
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	-1961.98646958	Eh
Nuclear Repulsion	2141.59224419	Eh
Electronic Energy	-4103.57871377	Eh
One Electron Energy	-6961.11224660	Eh
Two Electron Energy	2857.53353282	Eh
Potential Energy	-3918.32666440	Eh
Kinetic Energy	1956.34019482	Eh
Virial Ratio	2.00288614
Dispersion correction	-0.020675422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.98143	-7.70276	2.27867
y	-0.70253	0.31421	-0.38833
z	-18.80114	15.55607	-3.24507
μ [Debye]			10.12695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98646958	Eh
Final Single Point Energy	-1962.007145
CPCM Dielectric	-0.03702161	Eh
Nuclear Repulsion	2141.59224419	Eh
Dispersion correction	-0.020675422	Eh

Report data

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