Mecarbam_CONF907_water

Title:	Mecarbam_CONF907_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382256
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_CONF907_water
S	0.518678	-1.127606	0.132930
S	-2.217910	-0.449076	2.053345
P	-1.470680	-0.509541	0.279174
O	-1.458161	0.864674	-0.534941
O	-2.136317	-1.512401	-0.773674
O	3.250194	-0.085684	-0.374651
O	0.665995	2.211085	1.592634
O	3.132127	1.344818	-2.080393
N	2.025206	1.796292	-0.138403
C	1.248900	-0.058209	1.410282
C	1.312138	1.388111	0.975906
C	-2.421729	1.914547	-0.293172
C	-2.585787	-2.827205	-0.369218
C	1.780085	3.174538	-0.567054
C	2.832013	1.011884	-0.958940
C	-3.796841	1.557946	-0.798359
C	-4.073099	-2.833091	-0.124920
C	4.021998	-1.017976	-1.159802
C	4.179959	-2.277702	-0.349416
H	2.220047	-0.475686	1.662160
H	0.628427	-0.103549	2.304341
H	-2.021340	2.778368	-0.820715
H	-2.439249	2.147835	0.772510
H	-2.041803	-3.160431	0.517495
H	-2.316445	-3.491217	-1.188986
H	1.994884	3.864873	0.243819
H	0.746328	3.304888	-0.884371
H	2.429023	3.419296	-1.397870
H	-3.785142	1.319086	-1.861450
H	-4.457961	2.412707	-0.653736
H	-4.227167	0.716025	-0.254741
H	-4.388145	-3.846700	0.124468
H	-4.624329	-2.518999	-1.011213
H	-4.344892	-2.183321	0.706212
H	4.990978	-0.569318	-1.384507
H	3.507565	-1.220335	-2.100214
H	3.220532	-2.760617	-0.160139
H	4.797681	-2.978387	-0.910605
H	4.672793	-2.089285	0.604379

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	2.088286
S1	C10	1.818918
S2	P3	1.926056
P3	O4	1.597312
P3	O5	1.599153
O4	C12	1.445389
O5	C13	1.447176
O6	C18	1.442675
O6	C15	1.311840
O7	C11	1.214554
O8	C15	1.207713
N9	C14	1.464031
N9	C11	1.384472
N9	C15	1.392665
C10	H21	1.089213
C10	C11	1.511464
C10	H20	1.086672
C12	H23	1.091058
C12	H22	1.088485
C12	C16	1.507750
C13	C17	1.507254
C13	H25	1.088796
C13	H24	1.092345
C14	H26	1.086377
C14	H28	1.082258
C14	H27	1.089190
C16	H29	1.089657
C16	H30	1.090235
C16	H31	1.090657
C17	H34	1.089428
C17	H32	1.090345
C17	H33	1.089965
C18	H36	1.090855
C18	H35	1.091196
C18	C19	1.506183
C19	H39	1.090005
C19	H37	1.090657
C19	H38	1.089712

Solvation input


CPCM Dielectric	-0.03544969Eh
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	-1961.98519997	Eh
Nuclear Repulsion	2160.74930899	Eh
Electronic Energy	-4122.73450896	Eh
One Electron Energy	-6999.50691206	Eh
Two Electron Energy	2876.77240310	Eh
Potential Energy	-3918.35060094	Eh
Kinetic Energy	1956.36540097	Eh
Virial Ratio	2.00287257
Dispersion correction	-0.021001516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.11720	4.80125	0.68405
y	-4.48663	3.04415	-1.44248
z	-6.20212	5.54207	-0.66005
μ [Debye]			4.39103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98519997	Eh
Final Single Point Energy	-1962.00620148
CPCM Dielectric	-0.03544969	Eh
Nuclear Repulsion	2160.74930899	Eh
Dispersion correction	-0.021001516	Eh

Report data

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