Mecarbam_CONF705_water

Title:	Mecarbam_CONF705_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382278
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_CONF705_water
S	-0.868425	-0.348622	-1.481489
S	-0.529824	-0.935215	1.851598
P	-1.729559	-0.455776	0.426160
O	-2.479904	0.915746	0.727273
O	-2.975144	-1.421490	0.140054
O	3.508257	0.063111	-0.838691
O	0.200039	2.126172	-0.369886
O	4.334272	0.967227	1.030479
N	2.260133	1.560442	0.285122
C	0.867369	-0.048011	-1.065738
C	1.080078	1.293340	-0.388591
C	-3.310527	1.591386	-0.245318
C	-2.786537	-2.820658	-0.157874
C	2.240846	2.754009	1.132683
C	3.449067	0.838713	0.219153
C	-4.210100	2.546989	0.493745
C	-4.072801	-3.548300	0.130932
C	4.626375	-0.839156	-0.974697
C	4.503431	-2.045572	-0.076349
H	1.384463	-0.075283	-2.025934
H	1.238152	-0.875458	-0.464713
H	-3.903334	0.869527	-0.809319
H	-2.662389	2.120776	-0.944664
H	-1.971372	-3.219606	0.450329
H	-2.506264	-2.922386	-1.207800
H	1.408430	2.710047	1.831092
H	2.155519	3.655781	0.530230
H	3.159061	2.808698	1.703116
H	-4.874079	2.021252	1.179928
H	-4.828378	3.081055	-0.228131
H	-3.638046	3.286075	1.055179
H	-4.343905	-3.479477	1.184354
H	-3.945960	-4.602666	-0.115050
H	-4.896289	-3.162843	-0.470412
H	5.557143	-0.297600	-0.804409
H	4.596299	-1.132911	-2.021565
H	5.321747	-2.730144	-0.301259
H	4.568419	-1.789039	0.980364
H	3.568455	-2.578455	-0.250703

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	2.095748
S1	C10	1.810027
S2	P3	1.923824
P3	O4	1.592093
P3	O5	1.601856
O4	C12	1.446498
O5	C13	1.442915
O6	C15	1.313048
O6	C18	1.443181
O7	C11	1.211787
O8	C15	1.207623
N9	C15	1.392411
N9	C11	1.384833
N9	C14	1.464013
C10	C11	1.517562
C10	H21	1.087833
C10	H20	1.090920
C12	H23	1.090606
C12	H22	1.091145
C12	C16	1.506195
C13	C17	1.505771
C13	H25	1.091442
C13	H24	1.092504
C14	H27	1.087852
C14	H28	1.082360
C14	H26	1.087485
C16	H30	1.090229
C16	H31	1.090276
C16	H29	1.090007
C17	H32	1.089923
C17	H34	1.090103
C17	H33	1.090084
C18	H35	1.090234
C18	H36	1.087717
C18	C19	1.509167
C19	H38	1.089346
C19	H39	1.090204
C19	H37	1.090351

Solvation input


CPCM Dielectric	-0.03786682Eh
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	-1961.98703867	Eh
Nuclear Repulsion	2103.10508985	Eh
Electronic Energy	-4065.09212853	Eh
One Electron Energy	-6884.59562355	Eh
Two Electron Energy	2819.50349502	Eh
Potential Energy	-3918.32180531	Eh
Kinetic Energy	1956.33476664	Eh
Virial Ratio	2.00288922
Dispersion correction	-0.018956617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.61891	2.76173	0.14282
y	-5.39197	4.02989	-1.36208
z	-2.59348	0.10870	-2.48478
μ [Debye]			7.21162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98703867	Eh
Final Single Point Energy	-1962.00599529
CPCM Dielectric	-0.03786682	Eh
Nuclear Repulsion	2103.10508985	Eh
Dispersion correction	-0.018956617	Eh

Report data

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