octhilinone_CONF190_water

Title:	octhilinone_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380088
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_CONF190_water
S	-3.415678	-0.517324	0.796347
O	-2.543488	1.479412	-2.274957
N	-2.525601	-0.047020	-0.567259
C	2.325566	-0.072756	0.731858
C	1.239163	-0.592179	-0.200438
C	3.700438	-0.657467	0.432309
C	-0.128517	0.012729	0.086459
C	4.773284	-0.163659	1.395654
C	-1.202809	-0.597787	-0.800899
C	6.156558	-0.765228	1.165158
C	6.769043	-0.418899	-0.184916
C	-3.078034	0.981494	-1.286141
C	-4.351079	1.340735	-0.683553
C	-4.631741	0.629089	0.419583
H	2.050950	-0.300836	1.767273
H	2.373999	1.019217	0.664128
H	1.180003	-1.682104	-0.112525
H	1.517944	-0.384776	-1.238743
H	3.974629	-0.410064	-0.597845
H	3.648233	-1.751001	0.478642
H	-0.100083	1.094648	-0.070052
H	-0.387364	-0.147061	1.137969
H	4.457419	-0.390150	2.418973
H	4.839836	0.928227	1.335439
H	-1.247590	-1.679481	-0.660392
H	-0.973957	-0.431274	-1.853222
H	6.825578	-0.417859	1.956990
H	6.101622	-1.852836	1.272967
H	7.780402	-0.818366	-0.272145
H	6.190976	-0.824882	-1.016001
H	6.831299	0.662333	-0.325303
H	-4.985748	2.111443	-1.093578
H	-5.504732	0.702823	1.051201

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	N3	1.694947
S1	C14	1.713191
O2	C12	1.229398
N3	C9	1.451796
N3	C12	1.371063
C4	H16	1.095143
C4	H15	1.095225
C4	C6	1.523775
C4	C5	1.522908
C5	H18	1.094903
C5	C7	1.522752
C5	H17	1.095064
C6	H19	1.094352
C6	H20	1.095759
C6	C8	1.524099
C7	H21	1.093551
C7	H22	1.094627
C7	C9	1.521262
C8	H24	1.095568
C8	H23	1.094646
C8	C10	1.525929
C9	H26	1.089717
C9	H25	1.091700
C10	H27	1.093275
C10	H28	1.094318
C10	C11	1.522426
C11	H29	1.090885
C11	H30	1.090727
C11	H31	1.092084
C12	C13	1.453551
C13	C14	1.342431
C13	H32	1.079313
C14	H33	1.080042

Solvation input


CPCM Dielectric	-0.02624113Eh
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	-958.85751176	Eh
Nuclear Repulsion	956.11625222	Eh
Electronic Energy	-1914.97376398	Eh
One Electron Energy	-3206.60635656	Eh
Two Electron Energy	1291.63259258	Eh
Potential Energy	-1914.37136658	Eh
Kinetic Energy	955.51385482	Eh
Virial Ratio	2.00349933
Dispersion correction	-0.011515957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.00341	-42.46102	-0.45761
y	-4.09958	2.97165	-1.12793
z	4.56939	-2.60498	1.96440
μ [Debye]			5.87398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85751176	Eh
Final Single Point Energy	-958.86902772
CPCM Dielectric	-0.02624113	Eh
Nuclear Repulsion	956.11625222	Eh
Dispersion correction	-0.011515957	Eh

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