Mecarbam_CONF375_octanol

Title:	Mecarbam_CONF375_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382410
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_CONF375_octanol
S	0.004587	-1.432717	0.138372
S	-2.765819	-0.312200	1.830491
P	-1.778556	-0.349069	0.175895
O	-1.282724	1.068211	-0.378937
O	-2.521393	-0.978116	-1.093057
O	3.505831	0.756457	-1.273567
O	0.759011	1.567794	2.155453
O	3.000578	-0.985759	0.033093
N	2.024744	1.074813	0.353212
C	0.792343	-0.721296	1.616083
C	1.204496	0.718897	1.417625
C	-2.018290	2.284452	-0.131053
C	-3.560657	-1.970323	-0.980897
C	2.068908	2.484995	-0.034058
C	2.862126	0.170793	-0.281620
C	-3.332748	2.332237	-0.872152
C	-3.022983	-3.336346	-0.631832
C	4.510123	-0.001846	-1.970708
C	5.816823	-0.036070	-1.213869
H	1.627494	-1.370859	1.866179
H	0.087614	-0.750626	2.446624
H	-1.352908	3.078832	-0.466452
H	-2.168187	2.402750	0.944094
H	-4.040311	-1.979015	-1.958485
H	-4.299364	-1.640273	-0.247649
H	1.839085	2.595791	-1.091139
H	3.043215	2.924741	0.173145
H	1.325529	3.032858	0.532369
H	-3.197862	2.181360	-1.943491
H	-3.784406	3.314446	-0.726871
H	-4.041227	1.590909	-0.500198
H	-2.590547	-3.364337	0.369014
H	-2.271075	-3.669305	-1.347912
H	-3.844153	-4.054047	-0.653363
H	4.628302	0.521214	-2.918064
H	4.141607	-1.005066	-2.186620
H	6.565737	-0.541679	-1.824737
H	6.182498	0.969874	-1.005859
H	5.737224	-0.579846	-0.272904

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	2.086936
S1	C10	1.819426
S2	P3	1.927105
P3	O4	1.600741
P3	O5	1.599296
O4	C12	1.442826
O5	C13	1.441223
O6	C15	1.319590
O6	C18	1.438621
O7	C11	1.209741
O8	C15	1.206576
N9	C11	1.390129
N9	C14	1.463059
N9	C15	1.386172
C10	H21	1.089634
C10	H20	1.087179
C10	C11	1.511096
C12	H22	1.089158
C12	H23	1.091973
C12	C16	1.509739
C13	H24	1.088954
C13	H25	1.091913
C13	C17	1.508959
C14	H27	1.088845
C14	H26	1.087435
C14	H28	1.083331
C16	H29	1.090287
C16	H30	1.090796
C16	H31	1.090807
C17	H34	1.090816
C17	H32	1.090632
C17	H33	1.090412
C18	H35	1.088596
C18	C19	1.510444
C18	H36	1.090354
C19	H37	1.090721
C19	H39	1.089699
C19	H38	1.090371

Solvation input


CPCM Dielectric	-0.02687580Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1961.99435651	Eh
Nuclear Repulsion	2144.97651773	Eh
Electronic Energy	-4106.97087423	Eh
One Electron Energy	-6968.46100178	Eh
Two Electron Energy	2861.49012754	Eh
Potential Energy	-3918.35671685	Eh
Kinetic Energy	1956.36236034	Eh
Virial Ratio	2.00287881
Dispersion correction	-0.020483762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.68275	-3.77726	0.90549
y	3.93127	-3.46269	0.46858
z	-11.27056	9.10990	-2.16066
μ [Debye]			6.07268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99435651	Eh
Final Single Point Energy	-1962.01484027
CPCM Dielectric	-0.0268758	Eh
Nuclear Repulsion	2144.97651773	Eh
Dispersion correction	-0.020483762	Eh

Report data

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