dimepiperate_CONF17_water

Title:	dimepiperate_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368373
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_CONF17_water
S	0.052581	-1.189596	0.818803
O	0.421238	0.248873	-1.361973
N	1.999260	0.517919	0.240198
C	4.782115	-0.218644	0.053647
C	4.026486	0.375008	-1.130613
C	3.828637	-0.915303	1.019021
C	2.884952	1.261270	-0.653266
C	2.695632	0.018613	1.419253
C	-1.645775	-1.313834	0.096770
C	0.878187	-0.031903	-0.265799
C	-2.241323	0.069252	-0.105025
C	-1.621997	-2.185646	-1.152075
C	-2.431858	-2.048662	1.189444
C	-2.187911	1.012704	0.922663
C	-2.898272	0.418191	-1.281027
C	-2.758897	2.266313	0.774559
C	-3.476976	1.673758	-1.430386
C	-3.406692	2.605490	-0.407132
H	5.547265	-0.915525	-0.293211
H	5.305857	0.583568	0.583511
H	4.697200	0.965118	-1.758340
H	3.621522	-0.424257	-1.758494
H	3.408177	-1.811917	0.553594
H	4.358195	-1.239320	1.917011
H	3.279637	2.110368	-0.089634
H	2.316362	1.666260	-1.485284
H	2.001217	-0.464450	2.104262
H	3.096271	0.883700	1.953269
H	-1.073505	-1.735103	-1.975409
H	-2.639113	-2.389719	-1.491768
H	-1.159977	-3.145217	-0.922443
H	-2.006976	-3.033862	1.389291
H	-3.458356	-2.194153	0.849869
H	-2.463540	-1.492626	2.125881
H	-1.682760	0.772516	1.850042
H	-2.965115	-0.281908	-2.102464
H	-2.694619	2.981513	1.584540
H	-3.978369	1.921499	-2.357118
H	-3.847619	3.586417	-0.527113

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	1.788362
S1	C9	1.849643
O2	C10	1.220342
N3	C8	1.457536
N3	C7	1.461266
N3	C10	1.347272
C4	H19	1.091516
C4	C6	1.525254
C4	H20	1.094808
C4	C5	1.525080
C5	C7	1.521979
C5	H21	1.091846
C5	H22	1.094100
C6	C8	1.521869
C6	H23	1.094224
C6	H24	1.091698
C7	H25	1.092897
C7	H26	1.086078
C8	H28	1.092731
C8	H27	1.088485
C9	C11	1.519317
C9	C13	1.533569
C9	C12	1.523232
C11	C14	1.396101
C11	C15	1.391518
C12	H29	1.087065
C12	H31	1.089481
C12	H30	1.091587
C13	H32	1.091367
C13	H34	1.089538
C13	H33	1.090952
C14	H35	1.083005
C14	C16	1.385459
C15	C17	1.390559
C15	H36	1.081372
C16	C18	1.389631
C16	H37	1.082456
C17	C18	1.385681
C17	H38	1.082406
C18	H39	1.082141

Solvation input


CPCM Dielectric	-0.02652160Eh
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	-1112.52265442	Eh
Nuclear Repulsion	1513.45053421	Eh
Electronic Energy	-2625.97318863	Eh
One Electron Energy	-4526.97992350	Eh
Two Electron Energy	1901.00673487	Eh
Potential Energy	-2221.03740621	Eh
Kinetic Energy	1108.51475179	Eh
Virial Ratio	2.00361556
Dispersion correction	-0.018772381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.83759	-7.80583	1.03176
y	-3.78506	3.54034	-0.24472
z	0.35492	0.75860	1.11352
μ [Debye]			3.90838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.52265442	Eh
Final Single Point Energy	-1112.5414268
CPCM Dielectric	-0.0265216	Eh
Nuclear Repulsion	1513.45053421	Eh
Dispersion correction	-0.018772381	Eh

Report data

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