Mecarbam_CONF902_water

Title:	Mecarbam_CONF902_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382260
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_CONF902_water
S	0.250185	-1.187270	0.180817
S	-2.701291	-0.402662	1.732124
P	-1.720188	-0.503321	0.076569
O	-1.527955	0.870251	-0.716499
O	-2.305667	-1.476255	-1.048275
O	3.096483	-0.252449	-0.028548
O	0.578682	2.222604	1.673922
O	2.901683	0.869542	-1.954403
N	1.844232	1.610431	-0.071522
C	0.870743	-0.107999	1.506004
C	1.108308	1.318704	1.060814
C	-2.630798	1.801710	-0.859646
C	-3.129751	-2.622599	-0.748356
C	1.693078	2.965007	-0.602045
C	2.638957	0.719154	-0.786073
C	-2.487866	2.961117	0.092322
C	-2.333168	-3.774824	-0.189833
C	3.843507	-1.319137	-0.648828
C	5.310276	-0.978984	-0.749806
H	1.768381	-0.575508	1.904861
H	0.138197	-0.079513	2.312296
H	-3.584116	1.291002	-0.710988
H	-2.594789	2.135127	-1.895500
H	-3.587560	-2.888440	-1.699319
H	-3.924600	-2.324611	-0.062931
H	0.650580	3.173998	-0.835066
H	2.273025	3.065297	-1.510930
H	2.054025	3.698348	0.115003
H	-2.520692	2.634462	1.131082
H	-3.315391	3.652467	-0.068438
H	-1.560627	3.508690	-0.075951
H	-2.995597	-4.632671	-0.071054
H	-1.913638	-3.546245	0.790266
H	-1.524054	-4.067787	-0.858468
H	3.412983	-1.560686	-1.620544
H	3.689342	-2.172623	0.008471
H	5.843107	-1.840513	-1.152691
H	5.494668	-0.134106	-1.411978
H	5.733375	-0.755842	0.229434

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	1.818252
S1	P3	2.088306
S2	P3	1.927059
P3	O5	1.598330
P3	O4	1.597689
O4	C12	1.450645
O5	C13	1.443319
O6	C18	1.442434
O6	C15	1.314225
O7	C11	1.213854
O8	C15	1.206912
N9	C14	1.462593
N9	C11	1.381620
N9	C15	1.391598
C10	C11	1.513312
C10	H20	1.087844
C10	H21	1.089744
C12	H23	1.088787
C12	H22	1.091667
C12	C16	1.506950
C13	C17	1.508017
C13	H24	1.088389
C13	H25	1.091050
C14	H28	1.087304
C14	H26	1.088475
C14	H27	1.082806
C16	H31	1.089919
C16	H30	1.090232
C16	H29	1.089405
C17	H33	1.090343
C17	H32	1.090331
C17	H34	1.089755
C18	H36	1.088231
C18	C19	1.509077
C18	H35	1.089921
C19	H38	1.089170
C19	H37	1.090164
C19	H39	1.089824

Solvation input


CPCM Dielectric	-0.03606025Eh
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	-1961.98431872	Eh
Nuclear Repulsion	2164.96350928	Eh
Electronic Energy	-4126.94782800	Eh
One Electron Energy	-7008.06988546	Eh
Two Electron Energy	2881.12205746	Eh
Potential Energy	-3918.34900373	Eh
Kinetic Energy	1956.36468501	Eh
Virial Ratio	2.00287249
Dispersion correction	-0.021319453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97253	-4.37401	0.59852
y	-0.89464	-0.50250	-1.39714
z	-5.34546	4.60874	-0.73672
μ [Debye]			4.29329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98431872	Eh
Final Single Point Energy	-1962.00563818
CPCM Dielectric	-0.03606025	Eh
Nuclear Repulsion	2164.96350928	Eh
Dispersion correction	-0.021319453	Eh

Report data

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