octhilinone_CONF70_water

Title:	octhilinone_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379971
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF70_water
S	-2.573049	0.379518	1.132459
O	-2.957307	-0.048358	-2.586318
N	-2.451204	-0.373131	-0.379554
C	2.060395	-0.792210	-0.257590
C	0.586923	-0.828654	0.127816
C	2.934586	-0.145431	0.808811
C	-0.284493	-1.482033	-0.935980
C	4.410429	-0.098611	0.436309
C	-1.746155	-1.635459	-0.544035
C	5.278416	0.547233	1.508903
C	6.751607	0.592555	1.133479
C	-2.980743	0.342624	-1.420103
C	-3.546423	1.575521	-0.900452
C	-3.390891	1.706894	0.427125
H	2.175182	-0.249719	-1.202025
H	2.411926	-1.811891	-0.447720
H	0.247275	0.193624	0.319577
H	0.474188	-1.371814	1.072635
H	2.816608	-0.690365	1.751723
H	2.577226	0.872096	1.000909
H	0.091991	-2.487247	-1.146261
H	-0.216417	-0.925959	-1.874868
H	4.531140	0.448289	-0.505207
H	4.769993	-1.115389	0.243720
H	-1.836765	-2.199102	0.385898
H	-2.283369	-2.206010	-1.301167
H	4.919211	1.562783	1.701558
H	5.157845	0.000465	2.449098
H	7.351095	1.058608	1.916674
H	7.150285	-0.410304	0.968601
H	6.910076	1.162809	0.216137
H	-4.034905	2.299443	-1.534619
H	-3.716115	2.523990	1.054083

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	C14	1.711224
S1	N3	1.693372
O2	C12	1.230233
N3	C9	1.455204
N3	C12	1.369474
C4	C5	1.523478
C4	H16	1.095204
C4	H15	1.095185
C4	C6	1.523071
C5	H18	1.095634
C5	C7	1.522476
C5	H17	1.094160
C6	C8	1.522847
C6	H19	1.095425
C6	H20	1.095431
C7	C9	1.521058
C7	H22	1.093327
C7	H21	1.093807
C8	H24	1.095543
C8	H23	1.095501
C8	C10	1.523474
C9	H25	1.091182
C9	H26	1.089668
C10	H28	1.094285
C10	C11	1.520950
C10	H27	1.094297
C11	H29	1.090865
C11	H31	1.091704
C11	H30	1.091721
C12	C13	1.452607
C13	H32	1.079280
C13	C14	1.343097
C14	H33	1.080043

Solvation input


CPCM Dielectric	-0.02653933Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-958.85771604	Eh
Nuclear Repulsion	978.44444787	Eh
Electronic Energy	-1937.30216391	Eh
One Electron Energy	-3251.27389540	Eh
Two Electron Energy	1313.97173149	Eh
Potential Energy	-1914.37902110	Eh
Kinetic Energy	955.52130506	Eh
Virial Ratio	2.00349172
Dispersion correction	-0.012048551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.35024	-37.02105	0.32919
y	-3.16777	3.49967	0.33190
z	4.73765	-2.47660	2.26105
μ [Debye]			5.86867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85771604	Eh
Final Single Point Energy	-958.86976459
CPCM Dielectric	-0.02653933	Eh
Nuclear Repulsion	978.44444787	Eh
Dispersion correction	-0.012048551	Eh

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