Mecarbam_CONF885_octanol

Title:	Mecarbam_CONF885_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382354
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_CONF885_octanol
S	0.213937	-1.358663	-0.530063
S	-1.867211	-1.896634	1.945312
P	-1.440129	-0.669391	0.526957
O	-0.956121	0.802817	0.917950
O	-2.603621	-0.344828	-0.524288
O	3.575325	0.995763	0.305996
O	-0.158951	2.118339	-1.902228
O	2.948744	-0.342117	-1.372171
N	1.718190	1.514602	-0.800252
C	0.256004	-0.194197	-1.932139
C	0.594416	1.233554	-1.562796
C	-1.842860	1.917703	1.159722
C	-3.647076	-1.277311	-0.863160
C	1.802212	2.814704	-0.135438
C	2.771530	0.621927	-0.669171
C	-2.849505	1.672014	2.256903
C	-3.161662	-2.396183	-1.750718
C	4.722838	0.176943	0.593446
C	4.360210	-1.022152	1.436273
H	-0.715740	-0.178832	-2.421546
H	0.968274	-0.610342	-2.642496
H	-2.336697	2.192723	0.227019
H	-1.176065	2.733786	1.433393
H	-4.398751	-0.675320	-1.372012
H	-4.093030	-1.667579	0.053794
H	1.775302	2.699830	0.946297
H	0.959243	3.423574	-0.439121
H	2.712463	3.338902	-0.419205
H	-3.590385	0.920209	1.985528
H	-3.384169	2.604031	2.446392
H	-2.369219	1.368655	3.186685
H	-2.463286	-3.056076	-1.235823
H	-2.683413	-2.016015	-2.653933
H	-4.017995	-2.998585	-2.056902
H	5.393636	0.840643	1.136318
H	5.218764	-0.114415	-0.333420
H	3.714323	-1.722341	0.908061
H	5.274362	-1.552825	1.705055
H	3.866729	-0.722735	2.361292

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	1.823065
S1	P3	2.080462
S2	P3	1.923605
P3	O5	1.601303
P3	O4	1.598291
O4	C12	1.444898
O5	C13	1.439846
O6	C18	1.438708
O6	C15	1.317873
O7	C11	1.210628
O8	C15	1.206232
N9	C15	1.386930
N9	C11	1.386841
N9	C14	1.462635
C10	H21	1.088629
C10	C11	1.513080
C10	H20	1.088137
C12	H23	1.088808
C12	H22	1.090617
C12	C16	1.509140
C13	H25	1.091782
C13	C17	1.508397
C13	H24	1.089192
C14	H28	1.088055
C14	H26	1.088150
C14	H27	1.083302
C16	H31	1.089585
C16	H30	1.091067
C16	H29	1.089843
C17	H32	1.090094
C17	H33	1.090434
C17	H34	1.090845
C18	H35	1.088659
C18	H36	1.090831
C18	C19	1.509863
C19	H38	1.090656
C19	H39	1.090337
C19	H37	1.089239

Solvation input


CPCM Dielectric	-0.02744626Eh
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	-1961.99382426	Eh
Nuclear Repulsion	2173.35950837	Eh
Electronic Energy	-4135.35333263	Eh
One Electron Energy	-7024.86357478	Eh
Two Electron Energy	2889.51024215	Eh
Potential Energy	-3918.34011722	Eh
Kinetic Energy	1956.34629296	Eh
Virial Ratio	2.00288677
Dispersion correction	-0.021974745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20768	0.59592	0.38824
y	5.51700	-4.21946	1.29754
z	2.38529	-2.60692	-0.22162
μ [Debye]			3.48835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99382426	Eh
Final Single Point Energy	-1962.015799
CPCM Dielectric	-0.02744626	Eh
Nuclear Repulsion	2173.35950837	Eh
Dispersion correction	-0.021974745	Eh

Report data

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