Mecarbam_CONF1089_water

Title:	Mecarbam_CONF1089_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382315
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_CONF1089_water
S	0.014095	-1.040575	0.365693
S	-2.877329	-0.644893	2.145407
P	-2.014178	-0.508869	0.432331
O	-2.131460	0.966654	-0.164160
O	-2.558038	-1.432409	-0.754965
O	3.717908	0.883647	-1.083636
O	0.404892	2.353024	1.552692
O	2.888209	-0.620459	0.342526
N	2.079887	1.539739	0.275493
C	0.656005	0.022612	1.699283
C	1.039577	1.387101	1.182302
C	-1.692924	1.321645	-1.495459
C	-3.224272	-2.694740	-0.540034
C	2.310514	2.870194	-0.295489
C	2.901247	0.492855	-0.126265
C	-1.539595	2.818716	-1.561377
C	-2.257881	-3.804711	-0.211652
C	4.635057	-0.088483	-1.626752
C	3.965265	-1.013882	-2.613597
H	1.479355	-0.506427	2.169524
H	-0.121133	0.162016	2.450434
H	-2.441021	0.976279	-2.210221
H	-0.746745	0.825069	-1.723385
H	-3.745038	-2.893942	-1.474725
H	-3.972880	-2.578830	0.245486
H	3.342049	3.177889	-0.145654
H	1.673466	3.587531	0.204828
H	2.077226	2.883810	-1.357890
H	-2.473357	3.328254	-1.322351
H	-1.257928	3.100111	-2.575877
H	-0.763358	3.177925	-0.886840
H	-1.778126	-3.657638	0.756187
H	-1.485448	-3.903682	-0.974438
H	-2.806587	-4.745925	-0.168047
H	5.115771	-0.638130	-0.817254
H	5.395301	0.513732	-2.119552
H	3.205667	-1.641121	-2.149370
H	3.507111	-0.457862	-3.431295
H	4.720858	-1.672707	-3.042119

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	1.822327
S1	P3	2.097866
S2	P3	1.923060
P3	O4	1.595846
P3	O5	1.599494
O4	C12	1.445922
O5	C13	1.443448
O6	C15	1.317654
O6	C18	1.442627
O7	C11	1.213681
O8	C15	1.208058
N9	C15	1.389967
N9	C11	1.388469
N9	C14	1.466056
C10	H20	1.085778
C10	C11	1.508717
C10	H21	1.089773
C12	C16	1.506345
C12	H22	1.090785
C12	H23	1.092608
C13	C17	1.507906
C13	H24	1.088359
C13	H25	1.091279
C14	H26	1.086826
C14	H28	1.087798
C14	H27	1.081998
C16	H30	1.089830
C16	H31	1.089300
C16	H29	1.090263
C17	H34	1.090350
C17	H32	1.090187
C17	H33	1.090087
C18	H35	1.090176
C18	C19	1.509585
C18	H36	1.087881
C19	H39	1.090230
C19	H38	1.089813
C19	H37	1.089002

Solvation input


CPCM Dielectric	-0.03730237Eh
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	-1961.98702894	Eh
Nuclear Repulsion	2136.74445402	Eh
Electronic Energy	-4098.73148297	Eh
One Electron Energy	-6951.61060687	Eh
Two Electron Energy	2852.87912390	Eh
Potential Energy	-3918.32483373	Eh
Kinetic Energy	1956.33780479	Eh
Virial Ratio	2.00288765
Dispersion correction	-0.020390619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15616	-7.82674	2.32943
y	-0.41211	0.05110	-0.36101
z	-18.43660	15.30523	-3.13137
μ [Debye]			9.96243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98702894	Eh
Final Single Point Energy	-1962.00741956
CPCM Dielectric	-0.03730237	Eh
Nuclear Repulsion	2136.74445402	Eh
Dispersion correction	-0.020390619	Eh

Report data

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