octhilinone_CONF155_octanol

Title:	octhilinone_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380248
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_CONF155_octanol
S	-3.065575	-0.784398	0.360779
O	-1.293461	1.997336	-1.459352
N	-1.839386	-0.029237	-0.532134
C	1.542761	0.944437	0.614126
C	0.622887	-0.097615	1.248856
C	2.824180	0.394040	-0.007468
C	0.167547	-1.220034	0.323087
C	3.747301	-0.302760	0.986497
C	-0.642223	-0.770624	-0.886524
C	5.097359	-0.708641	0.401320
C	5.005203	-1.761719	-0.693905
C	-2.068726	1.293435	-0.823239
C	-3.356538	1.674345	-0.260698
C	-3.972299	0.669700	0.379880
H	1.809784	1.675863	1.383895
H	0.993226	1.506889	-0.145214
H	-0.253561	0.413861	1.659058
H	1.118544	-0.551694	2.111166
H	3.367022	1.226459	-0.467789
H	2.576939	-0.283525	-0.830449
H	-0.412268	-1.946387	0.901161
H	1.026248	-1.779463	-0.057674
H	3.259202	-1.193211	1.397141
H	3.915320	0.366035	1.837493
H	-0.923390	-1.636869	-1.489563
H	-0.059090	-0.116531	-1.533479
H	5.606913	0.179259	0.013169
H	5.730822	-1.090052	1.207195
H	5.996817	-2.069430	-1.030095
H	4.488818	-2.656730	-0.339050
H	4.467874	-1.399325	-1.571524
H	-3.753840	2.672815	-0.363061
H	-4.930908	0.689974	0.877722

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	1.694432
S1	C14	1.713743
O2	C12	1.225215
N3	C9	1.452049
N3	C12	1.373608
C4	H15	1.094911
C4	C6	1.526876
C4	H16	1.093132
C4	C5	1.528045
C5	H17	1.094548
C5	C7	1.524535
C5	H18	1.093363
C6	C8	1.525008
C6	H19	1.095214
C6	H20	1.094313
C7	H22	1.093301
C7	H21	1.094506
C7	C9	1.523435
C8	H24	1.095313
C8	C10	1.526377
C8	H23	1.095341
C9	H26	1.089235
C9	H25	1.092287
C10	H28	1.093702
C10	C11	1.522164
C10	H27	1.094839
C11	H29	1.091333
C11	H31	1.090994
C11	H30	1.092529
C12	C13	1.456024
C13	C14	1.341198
C13	H32	1.079476
C14	H33	1.080365

Solvation input


CPCM Dielectric	-0.01956626Eh
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	-958.86242343	Eh
Nuclear Repulsion	1023.75133701	Eh
Electronic Energy	-1982.61376044	Eh
One Electron Energy	-3342.08669074	Eh
Two Electron Energy	1359.47293029	Eh
Potential Energy	-1914.37062617	Eh
Kinetic Energy	955.50820274	Eh
Virial Ratio	2.00351040
Dispersion correction	-0.014343713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.20893	-33.14084	-0.93190
y	-5.71435	4.25710	-1.45724
z	3.32587	-2.19367	1.13220
μ [Debye]			5.25474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86242343	Eh
Final Single Point Energy	-958.87676714
CPCM Dielectric	-0.01956626	Eh
Nuclear Repulsion	1023.75133701	Eh
Dispersion correction	-0.014343713	Eh

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