octhilinone_CONF200_octanol

Title:	octhilinone_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380231
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_CONF200_octanol
S	-0.839247	0.711579	-1.668145
O	-2.738140	-0.056327	1.487826
N	-1.737053	-0.203202	-0.561054
C	1.147727	-1.247249	0.617649
C	0.488480	-2.314215	-0.252208
C	2.626549	-1.060295	0.302853
C	-1.002719	-2.530213	0.015109
C	3.329860	-0.043998	1.200523
C	-1.950056	-1.627512	-0.765081
C	2.769934	1.376482	1.143422
C	2.829157	2.009538	-0.239199
C	-2.095059	0.462897	0.582977
C	-1.588550	1.825700	0.504343
C	-0.908704	2.070227	-0.627768
H	1.031872	-1.526637	1.671690
H	0.631710	-0.290643	0.506300
H	1.011065	-3.259950	-0.080835
H	0.647783	-2.082077	-1.311915
H	2.739980	-0.773533	-0.748502
H	3.138084	-2.023785	0.401275
H	-1.208104	-2.441172	1.085389
H	-1.279076	-3.552235	-0.258264
H	4.392206	-0.015182	0.936172
H	3.289215	-0.398281	2.235840
H	-2.983830	-1.849783	-0.496770
H	-1.863125	-1.827295	-1.834458
H	1.737552	1.389892	1.505783
H	3.334588	1.997903	1.844514
H	2.209961	1.476551	-0.963208
H	2.479958	3.043542	-0.215176
H	3.850803	2.020133	-0.628095
H	-1.753649	2.549506	1.288601
H	-0.445119	2.997845	-0.931711

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	1.693674
S1	C14	1.712639
O2	C12	1.225520
N3	C12	1.371373
N3	C9	1.454530
C4	H15	1.096578
C4	C6	1.523471
C4	C5	1.526327
C4	H16	1.092597
C5	H18	1.096469
C5	C7	1.530290
C5	H17	1.094019
C6	H19	1.095649
C6	H20	1.095294
C6	C8	1.527520
C7	H21	1.093440
C7	H22	1.093451
C7	C9	1.523487
C8	H23	1.095121
C8	H24	1.095011
C8	C10	1.527921
C9	H26	1.091347
C9	H25	1.090910
C10	H28	1.093859
C10	H27	1.094211
C10	C11	1.521811
C11	H30	1.091642
C11	H31	1.093212
C11	H29	1.091635
C12	C13	1.456011
C13	H32	1.079914
C13	C14	1.343004
C14	H33	1.080633

Solvation input


CPCM Dielectric	-0.02017025Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86125071	Eh
Nuclear Repulsion	1077.95548811	Eh
Electronic Energy	-2036.81673882	Eh
One Electron Energy	-3450.26370454	Eh
Two Electron Energy	1413.44696572	Eh
Potential Energy	-1914.35439769	Eh
Kinetic Energy	955.49314698	Eh
Virial Ratio	2.00352499
Dispersion correction	-0.016754394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.14906	-18.93592	1.21314
y	-4.43150	4.81094	0.37944
z	4.13332	-5.75080	-1.61749
μ [Debye]			5.22891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86125071	Eh
Final Single Point Energy	-958.87800511
CPCM Dielectric	-0.02017025	Eh
Nuclear Repulsion	1077.95548811	Eh
Dispersion correction	-0.016754394	Eh

Report data

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