Mecarbam_CONF436_water

Title:	Mecarbam_CONF436_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382302
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_CONF436_water
S	-1.121055	-0.369100	-1.870957
S	-0.746200	-0.942995	1.461030
P	-1.953822	-0.446175	0.040011
O	-2.685074	0.963620	0.171681
O	-3.218653	-1.405102	-0.186085
O	4.136869	0.646955	0.605827
O	0.081813	2.019431	-0.708911
O	3.325083	-0.268318	-1.268130
N	2.120846	1.290559	-0.082432
C	0.636824	-0.156536	-1.483660
C	0.915106	1.143217	-0.752850
C	-3.137923	1.463584	1.452702
C	-3.051761	-2.831657	-0.324362
C	2.248463	2.378174	0.890715
C	3.218047	0.475650	-0.321812
C	-2.186639	2.506137	1.981674
C	-4.321360	-3.509758	0.118502
C	5.344733	-0.134585	0.524940
C	5.147520	-1.529100	1.068585
H	1.134089	-0.161851	-2.454571
H	0.984575	-1.024004	-0.928260
H	-3.257730	0.645112	2.164776
H	-4.124396	1.886301	1.267751
H	-2.206378	-3.167160	0.280718
H	-2.828465	-3.054270	-1.369240
H	3.060051	3.049445	0.620242
H	2.420863	1.981587	1.888232
H	1.329689	2.950360	0.909753
H	-2.589556	2.916345	2.907957
H	-2.065163	3.329666	1.278143
H	-1.207202	2.081458	2.200028
H	-4.528940	-3.318501	1.171158
H	-4.211775	-4.586221	-0.011629
H	-5.178443	-3.188084	-0.472875
H	6.058856	0.418132	1.131622
H	5.714292	-0.147052	-0.500530
H	6.107741	-2.045271	1.065979
H	4.784877	-1.506852	2.096078
H	4.454844	-2.115248	0.466137

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	2.085963
S1	C10	1.812545
S2	P3	1.929890
P3	O4	1.593609
P3	O5	1.603265
O4	C12	1.447775
O5	C13	1.442925
O6	C18	1.440931
O6	C15	1.316850
O7	C11	1.209983
O8	C15	1.208496
N9	C15	1.387526
N9	C11	1.387436
N9	C14	1.464994
C10	H20	1.090857
C10	H21	1.087153
C10	C11	1.516866
C12	C16	1.507206
C12	H22	1.091467
C12	H23	1.089048
C13	H25	1.091415
C13	H24	1.092409
C13	C17	1.505932
C14	H26	1.087398
C14	H27	1.087218
C14	H28	1.082546
C16	H31	1.089646
C16	H29	1.090235
C16	H30	1.089914
C17	H33	1.089824
C17	H32	1.089841
C17	H34	1.089859
C18	H35	1.087902
C18	H36	1.090100
C18	C19	1.509674
C19	H37	1.090167
C19	H38	1.089838
C19	H39	1.089180

Solvation input


CPCM Dielectric	-0.03416848Eh
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	-1961.98623352	Eh
Nuclear Repulsion	2106.23005835	Eh
Electronic Energy	-4068.21629187	Eh
One Electron Energy	-6891.57303849	Eh
Two Electron Energy	2823.35674663	Eh
Potential Energy	-3918.34213974	Eh
Kinetic Energy	1956.35590622	Eh
Virial Ratio	2.00287797
Dispersion correction	-0.019248118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59850	-4.28437	1.31413
y	-3.51347	3.00943	-0.50404
z	11.92357	-10.84264	1.08093
μ [Debye]			4.51081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98623352	Eh
Final Single Point Energy	-1962.00548163
CPCM Dielectric	-0.03416848	Eh
Nuclear Repulsion	2106.23005835	Eh
Dispersion correction	-0.019248118	Eh

Report data

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