Mecarbam_CONF838_water

Title:	Mecarbam_CONF838_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382268
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_CONF838_water
S	0.162120	-1.448186	0.715178
S	-2.758917	0.026355	1.722592
P	-1.638216	-0.505106	0.247282
O	-1.136874	0.666723	-0.717833
O	-2.240119	-1.562036	-0.791323
O	3.637670	0.522153	-1.017121
O	0.567374	2.040674	1.858763
O	3.148128	-0.804647	0.709002
N	2.024521	1.177731	0.368296
C	0.773513	-0.298511	1.985464
C	1.128175	1.059001	1.421364
C	-1.897096	1.880595	-0.919513
C	-3.159727	-2.602324	-0.387543
C	2.015812	2.421088	-0.405994
C	2.957502	0.199010	0.063784
C	-3.145671	1.653468	-1.734258
C	-4.534860	-2.313052	-0.930286
C	4.685660	-0.372971	-1.437144
C	5.313368	0.212756	-2.674044
H	1.614088	-0.787202	2.471167
H	-0.004634	-0.149570	2.732702
H	-1.208888	2.548375	-1.434602
H	-2.133204	2.321173	0.050574
H	-3.182532	-2.689827	0.700073
H	-2.758903	-3.532165	-0.788319
H	2.931239	2.989404	-0.253843
H	1.181162	3.033849	-0.088819
H	1.893907	2.206971	-1.464177
H	-2.921965	1.178768	-2.689317
H	-3.610329	2.618103	-1.940690
H	-3.878112	1.044550	-1.203239
H	-4.950195	-1.401088	-0.500657
H	-5.201076	-3.137634	-0.675119
H	-4.524648	-2.215930	-2.015957
H	4.262074	-1.357581	-1.640765
H	5.419015	-0.472407	-0.635297
H	4.592378	0.308190	-3.485775
H	5.755149	1.189892	-2.479553
H	6.108620	-0.451045	-3.011809

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	1.819115
S1	P3	2.085554
S2	P3	1.927423
P3	O5	1.599403
P3	O4	1.598741
O4	C12	1.446408
O5	C13	1.446000
O6	C18	1.440816
O6	C15	1.317348
O7	C11	1.212228
O8	C15	1.208293
N9	C11	1.387979
N9	C14	1.464765
N9	C15	1.386029
C10	H20	1.086873
C10	C11	1.512228
C10	H21	1.089064
C12	H23	1.091295
C12	H22	1.088521
C12	C16	1.508090
C13	H24	1.091369
C13	H25	1.088984
C13	C17	1.506399
C14	H26	1.088182
C14	H28	1.086489
C14	H27	1.082920
C16	H31	1.090519
C16	H29	1.089735
C16	H30	1.090432
C17	H33	1.090362
C17	H34	1.090054
C17	H32	1.090304
C18	H36	1.091172
C18	C19	1.505661
C18	H35	1.091029
C19	H37	1.089881
C19	H39	1.089561
C19	H38	1.089859

Solvation input


CPCM Dielectric	-0.03366427Eh
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	-1961.98646283	Eh
Nuclear Repulsion	2135.31684653	Eh
Electronic Energy	-4097.30330936	Eh
One Electron Energy	-6949.16306982	Eh
Two Electron Energy	2851.85976046	Eh
Potential Energy	-3918.34243878	Eh
Kinetic Energy	1956.35597595	Eh
Virial Ratio	2.00287805
Dispersion correction	-0.020320151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64768	0.34470	0.99239
y	3.85839	-3.94915	-0.09076
z	-18.20637	15.84035	-2.36602
μ [Debye]			6.52559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98646283	Eh
Final Single Point Energy	-1962.00678298
CPCM Dielectric	-0.03366427	Eh
Nuclear Repulsion	2135.31684653	Eh
Dispersion correction	-0.020320151	Eh

Report data

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