Mecarbam_CONF670_water

Title:	Mecarbam_CONF670_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382279
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_CONF670_water
S	-0.832330	-0.377833	-1.495615
S	-0.639479	-0.887743	1.852442
P	-1.787750	-0.455549	0.370808
O	-2.542165	0.926614	0.608246
O	-3.021736	-1.416081	0.029321
O	3.504774	-0.005494	-0.630893
O	0.209558	2.105339	-0.374196
O	4.215111	0.851370	1.302552
N	2.217667	1.514127	0.411423
C	0.883897	-0.088216	-1.001532
C	1.075303	1.259017	-0.328629
C	-3.436702	1.511762	-0.365478
C	-2.851019	-2.825251	-0.238355
C	2.173599	2.715813	1.245153
C	3.389133	0.762688	0.425638
C	-3.422913	3.007398	-0.192508
C	-3.093117	-3.650026	0.999543
C	4.593803	-0.949479	-0.675826
C	4.368315	-1.840461	-1.868557
H	1.444230	-0.129267	-1.936614
H	1.217202	-0.912622	-0.375587
H	-4.434879	1.104452	-0.202499
H	-3.122803	1.246146	-1.377606
H	-1.856531	-3.015186	-0.648729
H	-3.576230	-3.060894	-1.015448
H	3.063189	2.762346	1.860329
H	1.306624	2.692730	1.901203
H	2.133985	3.612127	0.630231
H	-2.433395	3.422945	-0.382316
H	-3.742676	3.301889	0.807316
H	-4.115942	3.451902	-0.907610
H	-3.033963	-4.706252	0.734620
H	-4.083406	-3.466024	1.416119
H	-2.346354	-3.453516	1.767909
H	4.612588	-1.529349	0.247795
H	5.533971	-0.403074	-0.761363
H	3.443384	-2.409465	-1.774908
H	4.341165	-1.273999	-2.799077
H	5.191581	-2.551291	-1.935553

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	2.098190
S1	C10	1.809263
S2	P3	1.923683
P3	O4	1.592449
P3	O5	1.600611
O4	C12	1.445937
O5	C13	1.444491
O6	C15	1.311386
O6	C18	1.441912
O7	C11	1.211549
O8	C15	1.207925
N9	C15	1.391832
N9	C11	1.384830
N9	C14	1.463249
C10	C11	1.518049
C10	H21	1.087449
C10	H20	1.090888
C12	C16	1.505668
C12	H22	1.090331
C12	H23	1.092469
C13	H24	1.092469
C13	H25	1.088730
C13	C17	1.507069
C14	H28	1.087693
C14	H26	1.082579
C14	H27	1.087465
C16	H30	1.090239
C16	H29	1.089886
C16	H31	1.090525
C17	H32	1.090549
C17	H34	1.089338
C17	H33	1.089984
C18	H35	1.090724
C18	H36	1.090775
C18	C19	1.505756
C19	H37	1.089969
C19	H39	1.089741
C19	H38	1.089717

Solvation input


CPCM Dielectric	-0.03883748Eh
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	-1961.98661991	Eh
Nuclear Repulsion	2113.85578025	Eh
Electronic Energy	-4075.84240016	Eh
One Electron Energy	-6906.10656356	Eh
Two Electron Energy	2830.26416340	Eh
Potential Energy	-3918.33446860	Eh
Kinetic Energy	1956.34784869	Eh
Virial Ratio	2.00288229
Dispersion correction	-0.019349934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70904	-0.50626	0.20278
y	-4.46608	3.00262	-1.46346
z	-5.58911	3.11124	-2.47786
μ [Debye]			7.33284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98661991	Eh
Final Single Point Energy	-1962.00596984
CPCM Dielectric	-0.03883748	Eh
Nuclear Repulsion	2113.85578025	Eh
Dispersion correction	-0.019349934	Eh

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