Mecarbam_CONF741_water

Title:	Mecarbam_CONF741_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382275
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_CONF741_water
S	0.545179	-1.112457	0.331204
S	-2.297512	-0.315599	2.048099
P	-1.453988	-0.504131	0.325880
O	-1.406906	0.804155	-0.588760
O	-2.058067	-1.588244	-0.681771
O	3.368982	-0.068914	-0.070811
O	0.652092	2.341584	1.530647
O	3.286511	1.157695	-1.935158
N	2.062180	1.771175	-0.113066
C	1.211072	0.058277	1.553045
C	1.308064	1.464255	1.005857
C	-2.380224	1.866031	-0.469304
C	-2.544022	-2.868005	-0.213771
C	1.832246	3.103221	-0.675896
C	2.936608	0.932884	-0.801440
C	-3.725679	1.473678	-1.025302
C	-4.048294	-2.861546	-0.120107
C	4.269846	-1.022679	-0.674283
C	3.566943	-2.015515	-1.568042
H	2.163756	-0.338946	1.892752
H	0.542722	0.088107	2.412889
H	-1.949712	2.694490	-1.028754
H	-2.456672	2.167594	0.576536
H	-2.093075	-3.120568	0.748598
H	-2.194924	-3.597997	-0.942547
H	2.497794	3.265111	-1.513703
H	2.034756	3.867783	0.069340
H	0.805444	3.204467	-1.024223
H	-4.191959	0.676102	-0.445689
H	-3.653157	1.154525	-2.064737
H	-4.388716	2.338369	-0.985991
H	-4.399134	-2.151404	0.628365
H	-4.391704	-3.854528	0.171607
H	-4.506625	-2.616879	-1.078678
H	4.720231	-1.526894	0.177961
H	5.060065	-0.491124	-1.204975
H	2.813226	-2.584608	-1.024601
H	3.095777	-1.545387	-2.430228
H	4.308257	-2.722999	-1.941138

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	1.818496
S1	P3	2.089679
S2	P3	1.926945
P3	O5	1.598616
P3	O4	1.596996
O4	C12	1.445406
O5	C13	1.446708
O6	C18	1.444092
O6	C15	1.313151
O7	C11	1.214665
O8	C15	1.207596
N9	C14	1.464238
N9	C11	1.383792
N9	C15	1.393275
C10	C11	1.511819
C10	H20	1.086643
C10	H21	1.089455
C12	H23	1.091131
C12	H22	1.088425
C12	C16	1.507755
C13	C17	1.507199
C13	H25	1.088978
C13	H24	1.092381
C14	H27	1.086712
C14	H26	1.082166
C14	H28	1.088993
C16	H30	1.089745
C16	H31	1.090346
C16	H29	1.090640
C17	H32	1.089771
C17	H33	1.090431
C17	H34	1.090315
C18	H35	1.087842
C18	C19	1.509504
C18	H36	1.090243
C19	H37	1.089626
C19	H39	1.090541
C19	H38	1.089212

Solvation input


CPCM Dielectric	-0.03520122Eh
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	-1961.98438355	Eh
Nuclear Repulsion	2162.64517197	Eh
Electronic Energy	-4124.62955552	Eh
One Electron Energy	-7003.42319839	Eh
Two Electron Energy	2878.79364287	Eh
Potential Energy	-3918.33858873	Eh
Kinetic Energy	1956.35420518	Eh
Virial Ratio	2.00287789
Dispersion correction	-0.021156494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03840	5.75903	0.72062
y	-4.35763	2.90356	-1.45407
z	-9.48194	8.90336	-0.57858
μ [Debye]			4.37925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98438355	Eh
Final Single Point Energy	-1962.00554004
CPCM Dielectric	-0.03520122	Eh
Nuclear Repulsion	2162.64517197	Eh
Dispersion correction	-0.021156494	Eh

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