Mecarbam_CONF1041_octanol

Title:	Mecarbam_CONF1041_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382450
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_CONF1041_octanol
S	0.362616	-1.172916	0.844250
S	-2.827284	-0.231721	1.685258
P	-1.574966	-0.650230	0.280266
O	-1.289031	0.513312	-0.778425
O	-1.920909	-1.900188	-0.654558
O	3.494943	0.695226	-1.203386
O	0.359548	2.499786	1.440981
O	3.222199	-0.221923	0.816953
N	1.915839	1.537125	0.117936
C	0.754963	0.233237	1.929676
C	1.008165	1.515549	1.168101
C	-2.382137	1.253110	-1.373667
C	-2.812351	-2.966615	-0.269329
C	1.837639	2.635869	-0.843861
C	2.911043	0.582012	-0.027271
C	-2.478968	2.634636	-0.780481
C	-4.190919	-2.740546	-0.834882
C	4.573544	-0.204574	-1.516980
C	4.072748	-1.549500	-1.985539
H	1.606434	-0.067065	2.536189
H	-0.083020	0.411588	2.603222
H	-3.323874	0.712037	-1.256056
H	-2.161052	1.294614	-2.439853
H	-2.843164	-3.062184	0.817735
H	-2.366472	-3.876375	-0.670146
H	1.045831	3.312152	-0.545568
H	1.610467	2.260309	-1.839308
H	2.768111	3.199420	-0.872191
H	-2.723443	2.599444	0.280639
H	-3.271062	3.184595	-1.290498
H	-1.551162	3.192343	-0.909740
H	-4.661007	-1.855831	-0.405133
H	-4.820101	-3.600634	-0.601690
H	-4.164631	-2.631946	-1.919610
H	5.243866	-0.298947	-0.661894
H	5.117324	0.301151	-2.313044
H	3.552344	-2.096923	-1.200451
H	3.405396	-1.448682	-2.841873
H	4.926021	-2.151937	-2.299820

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	1.819162
S1	P3	2.084587
S2	P3	1.928070
P3	O5	1.598739
P3	O4	1.598879
O4	C12	1.447928
O5	C13	1.442337
O6	C15	1.317954
O6	C18	1.439222
O7	C11	1.209913
O8	C15	1.206583
N9	C14	1.462329
N9	C15	1.386996
N9	C11	1.388231
C10	C11	1.512756
C10	H20	1.087677
C10	H21	1.089811
C12	H23	1.089658
C12	H22	1.092456
C12	C16	1.506605
C13	H24	1.091692
C13	H25	1.089553
C13	C17	1.507119
C14	H26	1.083188
C14	H28	1.088196
C14	H27	1.087919
C16	H31	1.090215
C16	H29	1.089487
C16	H30	1.090864
C17	H33	1.090871
C17	H34	1.090468
C17	H32	1.090132
C18	C19	1.509692
C18	H35	1.090601
C18	H36	1.088656
C19	H37	1.089429
C19	H38	1.090335
C19	H39	1.090769

Solvation input


CPCM Dielectric	-0.02736945Eh
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	-1961.99404848	Eh
Nuclear Repulsion	2150.16537476	Eh
Electronic Energy	-4112.15942324	Eh
One Electron Energy	-6978.80211009	Eh
Two Electron Energy	2866.64268685	Eh
Potential Energy	-3918.35039866	Eh
Kinetic Energy	1956.35635018	Eh
Virial Ratio	2.00288173
Dispersion correction	-0.020792550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85790	1.66301	0.80512
y	0.18648	-0.71708	-0.53060
z	-15.99160	13.53847	-2.45313
μ [Debye]			6.69974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.99404848	Eh
Final Single Point Energy	-1962.01484103
CPCM Dielectric	-0.02736945	Eh
Nuclear Repulsion	2150.16537476	Eh
Dispersion correction	-0.020792550	Eh

Report data

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