Mecarbam_CONF1092_water

Title:	Mecarbam_CONF1092_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382313
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_CONF1092_water
S	-0.793752	-0.253420	-2.019150
S	-0.054283	-1.525352	1.058983
P	-1.289899	-0.496690	-0.006565
O	-1.557928	1.000364	0.475111
O	-2.776692	-1.065238	-0.144702
O	2.940348	0.102995	0.137467
O	1.062269	2.299356	-2.381848
O	2.277244	1.350791	1.869162
N	1.543653	1.823558	-0.239826
C	1.008710	-0.004575	-1.891314
C	1.259831	1.447316	-1.543106
C	-1.553006	1.365423	1.875393
C	-3.051080	-2.458003	-0.412524
C	1.183175	3.191595	0.132075
C	2.252808	1.076104	0.692961
C	-2.712808	0.774432	2.637443
C	-4.335223	-2.834215	0.278046
C	3.600913	-0.838385	1.008279
C	3.969655	-2.043574	0.185055
H	1.403213	-0.199442	-2.888205
H	1.410072	-0.749662	-1.215432
H	-1.602259	2.452283	1.871163
H	-0.600102	1.071361	2.317759
H	-2.225022	-3.075368	-0.053771
H	-3.128066	-2.587545	-1.492803
H	1.926371	3.905774	-0.217695
H	1.110416	3.266998	1.209884
H	0.217274	3.449619	-0.290825
H	-2.640099	-0.309937	2.722642
H	-3.667677	1.028425	2.178162
H	-2.709289	1.181771	3.648641
H	-5.170151	-2.221612	-0.061663
H	-4.247017	-2.739945	1.360151
H	-4.569508	-3.873641	0.049595
H	2.934786	-1.116885	1.824743
H	4.484752	-0.360298	1.432619
H	4.500611	-2.751869	0.820247
H	3.085343	-2.545551	-0.207711
H	4.625649	-1.785262	-0.645574

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	2.087065
S1	C10	1.824044
S2	P3	1.928804
P3	O4	1.595313
P3	O5	1.597774
O4	C12	1.447094
O5	C13	1.444580
O6	C15	1.314620
O6	C18	1.442517
O7	C11	1.211813
O8	C15	1.208097
N9	C14	1.462799
N9	C11	1.385876
N9	C15	1.389849
C10	C11	1.514034
C10	H20	1.089678
C10	H21	1.083080
C12	H22	1.087984
C12	H23	1.090957
C12	C16	1.508354
C13	H24	1.091886
C13	H25	1.090739
C13	C17	1.505804
C14	H28	1.085535
C14	H27	1.082890
C14	H26	1.088453
C16	H30	1.089599
C16	H29	1.090138
C16	H31	1.090165
C17	H33	1.089779
C17	H34	1.089718
C17	H32	1.089858
C18	C19	1.505373
C18	H36	1.090781
C18	H35	1.089909
C19	H37	1.089525
C19	H38	1.090071
C19	H39	1.089494

Solvation input


CPCM Dielectric	-0.03328807Eh
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	-1961.98406984	Eh
Nuclear Repulsion	2197.07232945	Eh
Electronic Energy	-4159.05639929	Eh
One Electron Energy	-7071.95484770	Eh
Two Electron Energy	2912.89844841	Eh
Potential Energy	-3918.35166839	Eh
Kinetic Energy	1956.36759855	Eh
Virial Ratio	2.00287087
Dispersion correction	-0.022865756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.35654	3.21407	-0.14246
y	-6.92095	5.49327	-1.42768
z	10.92433	-10.45313	0.47120
μ [Debye]			3.83854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.98406984	Eh
Final Single Point Energy	-1962.00693559
CPCM Dielectric	-0.03328807	Eh
Nuclear Repulsion	2197.07232945	Eh
Dispersion correction	-0.022865756	Eh

Report data

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