Mecarbam_CONF226_water

Title:	Mecarbam_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382310
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_CONF226_water
S	-1.135972	1.059466	-1.664440
S	-0.928196	0.064944	1.576094
P	-2.002190	0.092125	-0.026774
O	-3.424734	0.823163	0.052973
O	-2.455196	-1.320238	-0.615354
O	4.417992	-0.215460	0.195542
O	0.483035	-1.358255	-1.543843
O	3.188810	1.471033	-0.595794
N	2.357967	-0.677100	-0.510365
C	0.616655	0.990869	-1.208363
C	1.136314	-0.430253	-1.123200
C	-3.529787	2.178512	0.543914
C	-2.508863	-2.515879	0.191171
C	2.680900	-2.075932	-0.214270
C	3.322060	0.302122	-0.317802
C	-4.077862	2.196758	1.947818
C	-3.695013	-2.522322	1.121598
C	5.529020	0.667528	0.446986
C	6.666858	-0.175442	0.960700
H	0.763157	1.535764	-0.279729
H	1.132229	1.539768	-1.998231
H	-4.195558	2.693937	-0.146974
H	-2.560315	2.680066	0.498449
H	-1.573123	-2.623170	0.742138
H	-2.569321	-3.329739	-0.528878
H	3.302003	-2.517232	-0.991862
H	1.763040	-2.646176	-0.137394
H	3.191130	-2.147191	0.739846
H	-3.400674	1.707759	2.647341
H	-5.051733	1.710949	2.003503
H	-4.202142	3.231618	2.267575
H	-4.630819	-2.395881	0.577783
H	-3.621950	-1.741758	1.879505
H	-3.734701	-3.481317	1.638564
H	5.233182	1.419161	1.180159
H	5.806576	1.176173	-0.477116
H	6.406751	-0.686391	1.887484
H	6.982096	-0.916979	0.227059
H	7.518569	0.472366	1.165769

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	2.089984
S1	C10	1.812295
S2	P3	1.929608
P3	O4	1.601377
P3	O5	1.595748
O4	C12	1.445348
O5	C13	1.443233
O6	C15	1.316237
O6	C18	1.441276
O7	C11	1.210331
O8	C15	1.208879
N9	C14	1.465841
N9	C11	1.388861
N9	C15	1.387599
C10	H21	1.091329
C10	H20	1.086616
C10	C11	1.515548
C12	C16	1.507205
C12	H23	1.092474
C12	H22	1.089147
C13	H24	1.091185
C13	H25	1.088345
C13	C17	1.507544
C14	H27	1.083307
C14	H26	1.088652
C14	H28	1.084320
C16	H29	1.089512
C16	H31	1.090241
C16	H30	1.089741
C17	H33	1.090432
C17	H34	1.090184
C17	H32	1.089704
C18	C19	1.506378
C18	H35	1.090878
C18	H36	1.090744
C19	H39	1.089550
C19	H37	1.089795
C19	H38	1.089716

Solvation input


CPCM Dielectric	-0.03403820Eh
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	-1961.98628084	Eh
Nuclear Repulsion	2090.83959938	Eh
Electronic Energy	-4052.82588022	Eh
One Electron Energy	-6860.76429466	Eh
Two Electron Energy	2807.93841444	Eh
Potential Energy	-3918.34654664	Eh
Kinetic Energy	1956.36026580	Eh
Virial Ratio	2.00287576
Dispersion correction	-0.018733313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.93083	-5.39109	1.53974
y	-4.11607	4.08403	-0.03204
z	12.61156	-11.65823	0.95333
μ [Debye]			4.60386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98628084	Eh
Final Single Point Energy	-1962.00501415
CPCM Dielectric	-0.0340382	Eh
Nuclear Repulsion	2090.83959938	Eh
Dispersion correction	-0.018733313	Eh

Report data

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