Mecarbam_CONF954_octanol

Title:	Mecarbam_CONF954_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382334
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_CONF954_octanol
S	0.281544	-1.211252	0.634534
S	-2.788274	-0.341671	1.884612
P	-1.689109	-0.602406	0.323713
O	-1.481783	0.671908	-0.613079
O	-2.165817	-1.717894	-0.718228
O	3.630826	0.811387	-1.140846
O	0.456694	2.337821	1.624392
O	3.144353	-0.480877	0.615525
N	2.010949	1.485963	0.225925
C	0.787186	0.023035	1.871632
C	1.082420	1.370417	1.253064
C	-2.567717	1.554164	-0.972957
C	-2.629713	-3.012383	-0.275410
C	2.035778	2.728721	-0.546184
C	2.951292	0.504218	-0.053697
C	-2.014051	2.941660	-1.161944
C	-4.129567	-3.108088	-0.381298
C	4.655031	-0.097793	-1.582651
C	4.086101	-1.276035	-2.336151
H	1.639690	-0.391552	2.403549
H	-0.018787	0.160206	2.592336
H	-3.330395	1.545106	-0.191247
H	-3.018841	1.176658	-1.892030
H	-2.300617	-3.209919	0.747458
H	-2.140358	-3.739415	-0.922784
H	1.872060	2.527475	-1.602081
H	2.982923	3.249797	-0.419723
H	1.244444	3.380068	-0.197206
H	-1.615646	3.342145	-0.230043
H	-2.814774	3.602625	-1.495098
H	-1.229699	2.962434	-1.919372
H	-4.472553	-2.922690	-1.399277
H	-4.623309	-2.405121	0.289054
H	-4.442819	-4.115013	-0.102545
H	5.264317	-0.416297	-0.735795
H	5.281539	0.507871	-2.235046
H	4.910800	-1.871483	-2.730047
H	3.483243	-1.925554	-1.702716
H	3.478927	-0.951527	-3.181645

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	1.819217
S1	P3	2.085851
S2	P3	1.926798
P3	O5	1.599126
P3	O4	1.595130
O4	C12	1.444694
O5	C13	1.444641
O6	C15	1.318337
O6	C18	1.439026
O7	C11	1.210491
O8	C15	1.206459
N9	C15	1.387896
N9	C11	1.389436
N9	C14	1.463290
C10	H20	1.087006
C10	C11	1.511697
C10	H21	1.089873
C12	H22	1.092168
C12	C16	1.505791
C12	H23	1.091201
C13	H24	1.092513
C13	C17	1.506630
C13	H25	1.089558
C14	H27	1.088392
C14	H26	1.087300
C14	H28	1.082704
C16	H31	1.090567
C16	H30	1.090424
C16	H29	1.089750
C17	H32	1.090089
C17	H33	1.089640
C17	H34	1.090747
C18	H35	1.090798
C18	C19	1.509867
C18	H36	1.088559
C19	H37	1.090798
C19	H39	1.090333
C19	H38	1.089290

Solvation input


CPCM Dielectric	-0.02682881Eh
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	-1961.99494956	Eh
Nuclear Repulsion	2134.47112140	Eh
Electronic Energy	-4096.46607096	Eh
One Electron Energy	-6947.42170782	Eh
Two Electron Energy	2850.95563686	Eh
Potential Energy	-3918.36080439	Eh
Kinetic Energy	1956.36585483	Eh
Virial Ratio	2.00287732
Dispersion correction	-0.019898298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.56361	-0.38498	1.17863
y	1.17754	-1.46860	-0.29105
z	-15.71977	13.40477	-2.31500
μ [Debye]			6.64431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99494956	Eh
Final Single Point Energy	-1962.01484786
CPCM Dielectric	-0.02682881	Eh
Nuclear Repulsion	2134.4711214	Eh
Dispersion correction	-0.019898298	Eh

Report data

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