octhilinone_CONF6_octanol

Title:	octhilinone_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380144
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_CONF6_octanol
S	-2.677359	0.178027	-1.225367
O	-0.765727	0.597711	1.994841
N	-1.890136	-0.290588	0.202342
C	1.461398	-1.822471	0.529760
C	0.570835	-1.768509	-0.706736
C	2.826158	-1.164856	0.340069
C	-0.800865	-2.406403	-0.517431
C	2.769514	0.344468	0.125820
C	-1.701423	-1.701215	0.491551
C	4.149090	0.990341	0.081724
C	4.094485	2.493698	-0.144194
C	-1.368373	0.744656	0.938799
C	-1.668429	1.995753	0.256076
C	-2.349417	1.825371	-0.886678
H	1.607402	-2.870928	0.810262
H	0.961880	-1.346966	1.378032
H	1.076290	-2.283853	-1.529365
H	0.444492	-0.734771	-1.041515
H	3.348858	-1.634551	-0.500733
H	3.436147	-1.370627	1.225661
H	-0.691609	-3.441574	-0.181123
H	-1.311746	-2.460573	-1.483499
H	2.177079	0.800217	0.927356
H	2.242655	0.574722	-0.805606
H	-1.287128	-1.753729	1.496909
H	-2.676624	-2.191318	0.527998
H	4.678360	0.782201	1.016984
H	4.742545	0.524568	-0.711550
H	5.093428	2.932418	-0.166120
H	3.610003	2.737140	-1.092024
H	3.534344	2.994810	0.647854
H	-1.362788	2.952447	0.651158
H	-2.694430	2.587164	-1.570248

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	1.696371
S1	C14	1.713476
O2	C12	1.224745
N3	C12	1.373439
N3	C9	1.452282
C4	H16	1.093247
C4	C6	1.526765
C4	H15	1.095108
C4	C5	1.524774
C5	H18	1.093917
C5	C7	1.524567
C5	H17	1.094433
C6	H20	1.094852
C6	H19	1.095800
C6	C8	1.525507
C7	H21	1.093901
C7	H22	1.094176
C7	C9	1.525234
C8	H24	1.094601
C8	C10	1.523918
C8	H23	1.095968
C9	H25	1.088643
C9	H26	1.092038
C10	H27	1.094605
C10	C11	1.521218
C10	H28	1.094722
C11	H29	1.091258
C11	H30	1.091956
C11	H31	1.091884
C12	C13	1.456499
C13	H32	1.079245
C13	C14	1.341142
C14	H33	1.080107

Solvation input


CPCM Dielectric	-0.01904534Eh
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	-958.86436027	Eh
Nuclear Repulsion	1041.92295617	Eh
Electronic Energy	-2000.78731644	Eh
One Electron Energy	-3378.70154057	Eh
Two Electron Energy	1377.91422413	Eh
Potential Energy	-1914.37456839	Eh
Kinetic Energy	955.51020812	Eh
Virial Ratio	2.00351033
Dispersion correction	-0.014421534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.44819	-26.37409	-0.92590
y	-3.19817	2.96118	-0.23699
z	-0.40669	-1.42515	-1.83183
μ [Debye]			5.25179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86436027	Eh
Final Single Point Energy	-958.8787818
CPCM Dielectric	-0.01904534	Eh
Nuclear Repulsion	1041.92295617	Eh
Dispersion correction	-0.014421534	Eh

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