Mecarbam_CONF227_water

Title:	Mecarbam_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382309
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_CONF227_water
S	-1.346166	0.092013	-1.609368
S	-0.643226	-1.254614	1.427020
P	-1.985948	-0.434482	0.320004
O	-2.615330	0.857993	1.003582
O	-3.308686	-1.270932	-0.020748
O	4.231871	0.178084	0.315043
O	0.167493	2.021664	-0.019850
O	3.120326	-0.261203	-1.571007
N	2.225462	1.107171	0.053294
C	0.452416	0.109353	-1.400788
C	0.923534	1.165717	-0.421027
C	-3.617597	1.678079	0.357898
C	-3.234046	-2.590119	-0.602216
C	2.592648	1.965317	1.183962
C	3.198462	0.279670	-0.493364
C	-3.304916	3.128550	0.615966
C	-3.420024	-3.651002	0.453323
C	5.357543	-0.605424	-0.129031
C	6.385974	-0.582962	0.970756
H	0.841915	0.319194	-2.398303
H	0.783234	-0.887953	-1.122321
H	-4.586797	1.399319	0.771065
H	-3.645189	1.485409	-0.716958
H	-2.285696	-2.722924	-1.129029
H	-4.028225	-2.629089	-1.346660
H	3.497046	2.525004	0.960736
H	2.741229	1.377773	2.087287
H	1.796728	2.675940	1.365448
H	-2.359775	3.420239	0.159301
H	-3.263300	3.348896	1.682595
H	-4.091735	3.743858	0.179587
H	-4.359487	-3.517932	0.990023
H	-2.602112	-3.646428	1.173319
H	-3.443495	-4.630149	-0.025329
H	5.756695	-0.175964	-1.049269
H	5.029739	-1.624738	-0.337201
H	7.244110	-1.178528	0.660902
H	6.738272	0.427904	1.175237
H	5.997693	-1.013193	1.893762

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	2.099761
S1	C10	1.810719
S2	P3	1.923799
P3	O4	1.591820
P3	O5	1.601685
O4	C12	1.447062
O5	C13	1.443583
O6	C15	1.315970
O6	C18	1.441605
O7	C11	1.210449
O8	C15	1.208289
N9	C15	1.389360
N9	C11	1.386876
N9	C14	1.466169
C10	H21	1.087016
C10	C11	1.515846
C10	H20	1.091228
C12	C16	1.506066
C12	H22	1.089845
C12	H23	1.092336
C13	H24	1.092949
C13	H25	1.089236
C13	C17	1.508053
C14	H26	1.086745
C14	H27	1.087787
C14	H28	1.082317
C16	H30	1.089946
C16	H29	1.089457
C16	H31	1.090007
C17	H33	1.089677
C17	H32	1.090112
C17	H34	1.090132
C18	H36	1.090776
C18	C19	1.505891
C18	H35	1.091144
C19	H37	1.089544
C19	H39	1.089863
C19	H38	1.089852

Solvation input


CPCM Dielectric	-0.03521179Eh
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	-1961.98741822	Eh
Nuclear Repulsion	2088.65854724	Eh
Electronic Energy	-4050.64596547	Eh
One Electron Energy	-6856.49449002	Eh
Two Electron Energy	2805.84852455	Eh
Potential Energy	-3918.32848338	Eh
Kinetic Energy	1956.34106515	Eh
Virial Ratio	2.00288618
Dispersion correction	-0.018513854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.20293	-6.21644	0.98649
y	-0.69881	0.43909	-0.25973
z	3.75347	-4.51972	-0.76625
μ [Debye]			3.24292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98741822	Eh
Final Single Point Energy	-1962.00593208
CPCM Dielectric	-0.03521179	Eh
Nuclear Repulsion	2088.65854724	Eh
Dispersion correction	-0.018513854	Eh

Report data

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