dimepiperate_CONF18_water

Title:	dimepiperate_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368372
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
dimepiperate_CONF18_water
S	-0.032528	-1.577218	0.916501
O	0.396153	-0.731597	-1.545035
N	2.240975	-0.829397	-0.230871
C	3.524186	1.629903	0.548876
C	3.026312	1.397388	-0.875558
C	2.774199	0.758309	1.552976
C	3.031490	-0.087618	-1.213089
C	2.792237	-0.698814	1.114414
C	-1.780470	-1.262437	0.400152
C	0.917403	-0.961817	-0.467460
C	-1.945687	0.174280	-0.065612
C	-2.224063	-2.311965	-0.609729
C	-2.567743	-1.466043	1.699389
C	-1.444316	1.225763	0.704051
C	-2.636068	0.487969	-1.232381
C	-1.613422	2.544351	0.312386
C	-2.812124	1.810138	-1.624964
C	-2.299074	2.844366	-0.858576
H	4.591636	1.392271	0.597812
H	3.426202	2.683618	0.816496
H	2.009981	1.787332	-0.988780
H	3.652583	1.931914	-1.592701
H	3.222247	0.842396	2.544977
H	1.734682	1.090588	1.641765
H	2.655701	-0.276321	-2.215072
H	4.050139	-0.480022	-1.176304
H	3.818490	-1.070700	1.081370
H	2.264633	-1.338567	1.818557
H	-1.700150	-2.231060	-1.559084
H	-3.295074	-2.228623	-0.802811
H	-2.044313	-3.308365	-0.207519
H	-2.443141	-2.479545	2.084471
H	-3.629495	-1.316356	1.498019
H	-2.271887	-0.764961	2.479465
H	-0.899808	1.015217	1.616530
H	-3.040066	-0.295076	-1.859185
H	-1.206031	3.339739	0.923123
H	-3.348148	2.026188	-2.540239
H	-2.429148	3.873092	-1.168464

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	1.787858
S1	C9	1.849596
O2	C10	1.218963
N3	C7	1.462840
N3	C8	1.459703
N3	C10	1.351056
C4	H19	1.094675
C4	C5	1.526746
C4	H20	1.091575
C4	C6	1.526556
C5	C7	1.522891
C5	H21	1.094442
C5	H22	1.091892
C6	H23	1.091734
C6	H24	1.094938
C6	C8	1.521798
C7	H25	1.086644
C7	H26	1.092236
C8	H27	1.092056
C8	H28	1.087873
C9	C13	1.532733
C9	C12	1.522545
C9	C11	1.519338
C11	C14	1.396199
C11	C15	1.391537
C12	H31	1.089448
C12	H30	1.091463
C12	H29	1.087339
C13	H32	1.091330
C13	H33	1.090997
C13	H34	1.089755
C14	H35	1.083253
C14	C16	1.385883
C15	H36	1.081322
C15	C17	1.390413
C16	C18	1.389705
C16	H37	1.082409
C17	C18	1.385712
C17	H38	1.082464
C18	H39	1.082232

Solvation input


CPCM Dielectric	-0.02585566Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1112.52181396	Eh
Nuclear Repulsion	1545.14095967	Eh
Electronic Energy	-2657.66277363	Eh
One Electron Energy	-4590.23715863	Eh
Two Electron Energy	1932.57438500	Eh
Potential Energy	-2221.03801552	Eh
Kinetic Energy	1108.51620156	Eh
Virial Ratio	2.00361349
Dispersion correction	-0.020247082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.61811	-3.78199	0.83612
y	3.70882	-3.29657	0.41225
z	2.97671	-1.74656	1.23014
μ [Debye]			3.92319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.52181396	Eh
Final Single Point Energy	-1112.54206104
CPCM Dielectric	-0.02585566	Eh
Nuclear Repulsion	1545.14095967	Eh
Dispersion correction	-0.020247082	Eh

Report data

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