Mecarbam_CONF437_water

Title:	Mecarbam_CONF437_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382301
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_CONF437_water
S	-1.116437	-0.364952	-1.865284
S	-0.829219	-0.906431	1.484104
P	-1.995051	-0.416786	0.025870
O	-2.716791	1.001452	0.119805
O	-3.262702	-1.368008	-0.216107
O	4.230473	0.682855	0.539911
O	0.117539	1.976043	-0.648424
O	3.300809	-0.405491	-1.177633
N	2.144848	1.217076	-0.026240
C	0.635995	-0.204758	-1.432908
C	0.935476	1.085790	-0.695613
C	-3.217389	1.508444	1.380640
C	-3.109911	-2.798611	-0.321579
C	2.285739	2.320124	0.928513
C	3.244271	0.413305	-0.290408
C	-2.282120	2.549912	1.939346
C	-4.410112	-3.450986	0.068866
C	5.459561	-0.057368	0.402552
C	5.371536	-1.431521	1.021638
H	1.156989	-0.225890	-2.391180
H	0.946192	-1.080656	-0.869017
H	-3.367221	0.693798	2.091674
H	-4.194732	1.933649	1.156828
H	-2.300811	-3.134447	0.331052
H	-2.837938	-3.043651	-1.349858
H	1.322868	2.793934	1.072744
H	2.985927	3.070017	0.565813
H	2.620794	1.945361	1.891543
H	-1.311270	2.123109	2.189929
H	-2.714127	2.961715	2.851804
H	-2.135931	3.372244	1.239115
H	-4.313993	-4.530345	-0.048156
H	-5.234073	-3.119518	-0.562918
H	-4.661728	-3.247747	1.109661
H	6.192326	0.552626	0.926348
H	5.751107	-0.102750	-0.647023
H	5.082747	-1.376662	2.071069
H	4.670759	-2.081248	0.499588
H	6.355382	-1.898822	0.972472

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	2.085932
S1	C10	1.812079
S2	P3	1.930120
P3	O4	1.594093
P3	O5	1.603220
O4	C12	1.448221
O5	C13	1.442600
O6	C18	1.441338
O6	C15	1.317073
O7	C11	1.209875
O8	C15	1.208632
N9	C15	1.387286
N9	C11	1.388480
N9	C14	1.465646
C10	H20	1.090948
C10	H21	1.086919
C10	C11	1.516182
C12	C16	1.507162
C12	H22	1.091635
C12	H23	1.089078
C13	H25	1.091500
C13	H24	1.092408
C13	C17	1.506175
C14	H27	1.088188
C14	H28	1.086341
C14	H26	1.082783
C16	H29	1.089726
C16	H30	1.090317
C16	H31	1.089920
C17	H32	1.089931
C17	H34	1.089895
C17	H33	1.089924
C18	H35	1.087842
C18	H36	1.090260
C18	C19	1.509739
C19	H39	1.090294
C19	H37	1.089823
C19	H38	1.088931

Solvation input


CPCM Dielectric	-0.03404742Eh
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	-1961.98634950	Eh
Nuclear Repulsion	2100.51204488	Eh
Electronic Energy	-4062.49839438	Eh
One Electron Energy	-6880.20129927	Eh
Two Electron Energy	2817.70290490	Eh
Potential Energy	-3918.34063199	Eh
Kinetic Energy	1956.35428249	Eh
Virial Ratio	2.00287886
Dispersion correction	-0.019031425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.87771	-4.52060	1.35711
y	-3.04669	2.62447	-0.42222
z	11.42516	-10.45784	0.96731
μ [Debye]			4.36990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.9863495	Eh
Final Single Point Energy	-1962.00538093
CPCM Dielectric	-0.03404742	Eh
Nuclear Repulsion	2100.51204488	Eh
Dispersion correction	-0.019031425	Eh

Report data

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