dimepiperate_CONF10_water

Title:	dimepiperate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368378
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_CONF10_water
S	0.055076	-1.524944	-0.476456
O	0.261123	0.191024	1.516660
N	2.230190	-0.605483	0.724353
C	4.226342	0.983345	-0.620231
C	3.459491	1.511202	0.588538
C	3.431376	-0.095329	-1.349743
C	3.011164	0.366302	1.486402
C	2.990295	-1.180924	-0.378563
C	-1.733948	-1.289611	-0.086972
C	0.885182	-0.504917	0.732876
C	-2.129372	0.174994	-0.152639
C	-2.433942	-2.046780	-1.222645
C	-2.068189	-1.977561	1.230519
C	-2.919121	0.760879	0.832083
C	-1.761652	0.954906	-1.249825
C	-3.324327	2.086657	0.728795
C	-2.162333	2.277417	-1.354681
C	-2.947174	2.852748	-0.362634
H	4.471712	1.800364	-1.301243
H	5.177924	0.558667	-0.284221
H	4.081238	2.196688	1.168068
H	2.581135	2.075189	0.260298
H	2.547874	0.341009	-1.826425
H	4.032781	-0.546156	-2.141682
H	3.881448	-0.157798	1.889287
H	2.433969	0.722762	2.334807
H	2.421319	-1.961417	-0.880771
H	3.864082	-1.676883	0.050960
H	-2.163654	-3.103932	-1.220375
H	-2.200973	-1.636183	-2.204902
H	-3.512995	-1.979587	-1.079273
H	-1.736947	-3.014822	1.198995
H	-3.147775	-1.986753	1.389942
H	-1.604259	-1.499470	2.090324
H	-3.226741	0.193659	1.699835
H	-1.142711	0.530117	-2.030728
H	-3.934604	2.518581	1.511555
H	-1.858253	2.861260	-2.214009
H	-3.259215	3.886020	-0.441554

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	1.786621
S1	C9	1.845992
O2	C10	1.219877
N3	C8	1.457846
N3	C10	1.348789
N3	C7	1.461166
C4	H19	1.091560
C4	H20	1.094880
C4	C5	1.525718
C4	C6	1.525679
C5	H22	1.094227
C5	H21	1.091932
C5	C7	1.522482
C6	C8	1.521926
C6	H24	1.091833
C6	H23	1.094620
C7	H26	1.086282
C7	H25	1.092882
C8	H28	1.092689
C8	H27	1.088630
C9	C11	1.518466
C9	C13	1.523409
C9	C12	1.533965
C11	C14	1.391633
C11	C15	1.395456
C12	H30	1.089813
C12	H31	1.090608
C12	H29	1.091160
C13	H32	1.089323
C13	H33	1.091332
C13	H34	1.087689
C14	H35	1.081370
C14	C16	1.390161
C15	H36	1.083210
C15	C17	1.385848
C16	C18	1.385769
C16	H37	1.082455
C17	C18	1.389654
C17	H38	1.082489
C18	H39	1.082243

Solvation input


CPCM Dielectric	-0.02654897Eh
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	-1112.52312217	Eh
Nuclear Repulsion	1519.37413835	Eh
Electronic Energy	-2631.89726052	Eh
One Electron Energy	-4538.82750914	Eh
Two Electron Energy	1906.93024862	Eh
Potential Energy	-2221.03637917	Eh
Kinetic Energy	1108.51325700	Eh
Virial Ratio	2.00361734
Dispersion correction	-0.018880851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.00458	-5.87628	1.12830
y	-0.16713	-0.35695	-0.52408
z	-2.08446	1.20240	-0.88205
μ [Debye]			3.87635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1112.52312217	Eh
Final Single Point Energy	-1112.54200302
CPCM Dielectric	-0.02654897	Eh
Nuclear Repulsion	1519.37413835	Eh
Dispersion correction	-0.018880851	Eh

Report data

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