Mecarbam_CONF491_water

Title:	Mecarbam_CONF491_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382295
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_CONF491_water
S	-1.091317	0.514117	-1.836740
S	-0.707092	1.136783	1.506655
P	-1.882669	0.542200	0.102371
O	-3.166758	1.443398	-0.222370
O	-2.438900	-0.923508	0.424768
O	4.339041	-0.157302	0.465304
O	0.310194	-1.762321	-0.654704
O	3.326309	0.856135	-1.245974
N	2.332123	-0.907639	-0.144184
C	0.678980	0.442995	-1.454728
C	1.080797	-0.833329	-0.741341
C	-3.916088	2.102351	0.823633
C	-3.287360	-1.648883	-0.491008
C	2.615287	-2.046903	0.733740
C	3.343006	0.015664	-0.377867
C	-4.605359	1.145906	1.765340
C	-4.118007	-2.620863	0.305433
C	5.492866	0.696092	0.323355
C	6.468603	0.324874	1.409009
H	0.954855	1.330986	-0.891627
H	1.169332	0.503112	-2.427273
H	-4.643717	2.712312	0.291986
H	-3.246589	2.772408	1.366391
H	-2.650697	-2.166858	-1.209818
H	-3.934205	-0.963282	-1.041607
H	3.471989	-2.610399	0.371883
H	1.758401	-2.707700	0.747541
H	2.802848	-1.712631	1.751212
H	-5.239320	1.723283	2.439059
H	-3.900424	0.588456	2.381756
H	-5.243246	0.441134	1.231555
H	-4.745934	-3.194309	-0.376241
H	-4.771220	-2.103807	1.008720
H	-3.495409	-3.324671	0.857776
H	5.185562	1.738698	0.413960
H	5.930611	0.549540	-0.665202
H	6.790380	-0.713207	1.327351
H	7.352492	0.955116	1.315877
H	6.048371	0.485237	2.401717

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	2.094559
S1	C10	1.812441
S2	P3	1.925493
P3	O4	1.602030
P3	O5	1.600510
O4	C12	1.445627
O5	C13	1.443849
O6	C15	1.316412
O6	C18	1.442131
O7	C11	1.210108
O8	C15	1.208420
N9	C15	1.388877
N9	C11	1.388501
N9	C14	1.465897
C10	H21	1.090827
C10	H20	1.087068
C10	C11	1.516371
C12	H23	1.091692
C12	H22	1.088184
C12	C16	1.508872
C13	C17	1.506333
C13	H24	1.091020
C13	H25	1.091612
C14	H28	1.087275
C14	H27	1.082172
C14	H26	1.087385
C16	H30	1.089795
C16	H29	1.090490
C16	H31	1.090197
C17	H34	1.089980
C17	H33	1.090251
C17	H32	1.089868
C18	C19	1.506157
C18	H36	1.091028
C18	H35	1.090721
C19	H39	1.089853
C19	H38	1.089559
C19	H37	1.089872

Solvation input


CPCM Dielectric	-0.03513549Eh
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	-1961.98675703	Eh
Nuclear Repulsion	2086.21631908	Eh
Electronic Energy	-4048.20307611	Eh
One Electron Energy	-6851.64140247	Eh
Two Electron Energy	2803.43832636	Eh
Potential Energy	-3918.32457654	Eh
Kinetic Energy	1956.33781951	Eh
Virial Ratio	2.00288751
Dispersion correction	-0.019031514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.44062	-0.97711	0.46351
y	-6.62181	6.30900	-0.31281
z	9.96344	-9.72103	0.24242
μ [Debye]			1.54915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98675703	Eh
Final Single Point Energy	-1962.00578854
CPCM Dielectric	-0.03513549	Eh
Nuclear Repulsion	2086.21631908	Eh
Dispersion correction	-0.019031514	Eh

Report data

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