dimepiperate_CONF4_water

Title:	dimepiperate_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368368
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_CONF4_water
S	-0.007523	-1.433101	0.908228
O	0.386097	-0.523547	-1.539141
N	2.263800	-0.802146	-0.300494
C	3.944057	1.372568	0.577006
C	3.329374	1.343037	-0.819008
C	3.121383	0.544693	1.559171
C	3.091568	-0.090462	-1.273855
C	2.891567	-0.857407	1.015787
C	-1.767585	-1.252456	0.377989
C	0.928442	-0.834598	-0.491674
C	-2.058695	0.169087	-0.071612
C	-2.116419	-2.325326	-0.645636
C	-2.544020	-1.538262	1.670323
C	-1.662574	1.250651	0.716941
C	-2.774634	0.433772	-1.235210
C	-1.966361	2.552019	0.350551
C	-3.083447	1.738279	-1.603538
C	-2.679985	2.803830	-0.814869
H	4.959730	0.966411	0.529702
H	4.035191	2.401145	0.931054
H	2.378090	1.883676	-0.824291
H	3.983663	1.841601	-1.537278
H	3.628217	0.475277	2.523721
H	2.153362	1.022585	1.739414
H	2.628403	-0.129558	-2.255749
H	4.042050	-0.624463	-1.347522
H	3.845707	-1.376707	0.899029
H	2.304813	-1.461870	1.704645
H	-1.597368	-2.192747	-1.592140
H	-3.189878	-2.325885	-0.843457
H	-1.860554	-3.308226	-0.251715
H	-2.310194	-0.827918	2.462739
H	-2.341411	-2.544669	2.040214
H	-3.612837	-1.470228	1.462962
H	-1.098515	1.079461	1.625618
H	-3.098448	-0.373505	-1.877605
H	-1.642852	3.372858	0.977494
H	-3.637775	1.916129	-2.516124
H	-2.915332	3.819796	-1.103884

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	1.787166
S1	C9	1.847053
O2	C10	1.219868
N3	C7	1.462575
N3	C8	1.459363
N3	C10	1.349364
C4	H20	1.091616
C4	C6	1.525391
C4	C5	1.525635
C4	H19	1.094894
C5	C7	1.522615
C5	H22	1.092049
C5	H21	1.094194
C6	H23	1.091813
C6	H24	1.094501
C6	C8	1.521173
C7	H25	1.086355
C7	H26	1.092703
C8	H27	1.092560
C8	H28	1.088201
C9	C13	1.534491
C9	C12	1.523333
C9	C11	1.519102
C11	C14	1.395890
C11	C15	1.391613
C12	H31	1.089373
C12	H30	1.091535
C12	H29	1.087594
C13	H33	1.091203
C13	H34	1.090870
C13	H32	1.089581
C14	H35	1.083126
C14	C16	1.385672
C15	H36	1.081306
C15	C17	1.390241
C16	C18	1.389558
C16	H37	1.082355
C17	C18	1.385705
C17	H38	1.082462
C18	H39	1.082176

Solvation input


CPCM Dielectric	-0.02639312Eh
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	-1112.52291711	Eh
Nuclear Repulsion	1527.25536167	Eh
Electronic Energy	-2639.77827878	Eh
One Electron Energy	-4554.53746834	Eh
Two Electron Energy	1914.75918955	Eh
Potential Energy	-2221.02951901	Eh
Kinetic Energy	1108.50660190	Eh
Virial Ratio	2.00362318
Dispersion correction	-0.019256674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.95099	-4.98911	0.96188
y	2.01198	-1.91937	0.09261
z	2.91555	-1.73191	1.18364
μ [Debye]			3.88387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.52291711	Eh
Final Single Point Energy	-1112.54217379
CPCM Dielectric	-0.02639312	Eh
Nuclear Repulsion	1527.25536167	Eh
Dispersion correction	-0.019256674	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License