octhilinone_CONF31_octanol

Title:	octhilinone_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380206
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_CONF31_octanol
S	-3.201793	-0.523571	-0.007430
O	-0.386364	1.888180	-0.682201
N	-1.671584	-0.005589	-0.521433
C	1.471142	-0.674114	1.161355
C	0.223358	-1.548412	1.265566
C	2.668722	-1.359561	0.512498
C	-0.339952	-2.053975	-0.059219
C	3.905784	-0.468847	0.419200
C	-0.722816	-0.966045	-1.054716
C	3.776012	0.670540	-0.586651
C	5.022022	1.541072	-0.652737
C	-1.432632	1.337815	-0.360668
C	-2.613290	1.949458	0.233783
C	-3.604245	1.075400	0.462062
H	1.753899	-0.364129	2.172446
H	1.231090	0.249158	0.629539
H	-0.553190	-0.991819	1.799254
H	0.444327	-2.418733	1.890834
H	2.412222	-1.707294	-0.493740
H	2.913671	-2.259051	1.086922
H	-1.208714	-2.688603	0.142532
H	0.379072	-2.705753	-0.561371
H	4.767966	-1.083634	0.140867
H	4.136361	-0.059398	1.409375
H	-1.138302	-1.418721	-1.957999
H	0.147950	-0.390683	-1.366427
H	3.572505	0.250063	-1.576938
H	2.913141	1.296709	-0.343038
H	5.903991	0.956203	-0.922648
H	4.917024	2.335210	-1.393703
H	5.226530	2.016720	0.308766
H	-2.662016	3.004658	0.456585
H	-4.576369	1.273201	0.889753

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	1.695301
S1	C14	1.714380
O2	C12	1.225137
N3	C12	1.373928
N3	C9	1.451560
C4	H16	1.092192
C4	H15	1.094690
C4	C6	1.524812
C4	C5	1.527161
C5	H18	1.094187
C5	H17	1.094370
C5	C7	1.525768
C6	H20	1.095009
C6	C8	1.527219
C6	H19	1.095092
C7	H22	1.092688
C7	C9	1.523545
C7	H21	1.094625
C8	H23	1.094893
C8	H24	1.096020
C8	C10	1.525379
C9	H26	1.089238
C9	H25	1.092458
C10	C11	1.521425
C10	H28	1.093609
C10	H27	1.094936
C11	H31	1.092041
C11	H30	1.091197
C11	H29	1.092151
C12	C13	1.456514
C13	C14	1.340925
C13	H32	1.079566
C14	H33	1.080310

Solvation input


CPCM Dielectric	-0.01883117Eh
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	-958.86294873	Eh
Nuclear Repulsion	1033.20946000	Eh
Electronic Energy	-1992.07240874	Eh
One Electron Energy	-3361.26477448	Eh
Two Electron Energy	1369.19236575	Eh
Potential Energy	-1914.36973931	Eh
Kinetic Energy	955.50679058	Eh
Virial Ratio	2.00351244
Dispersion correction	-0.014330182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.85831	-30.41227	-1.55396
y	-4.59205	3.26321	-1.32884
z	2.15760	-1.67411	0.48349
μ [Debye]			5.34043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86294873	Eh
Final Single Point Energy	-958.87727892
CPCM Dielectric	-0.01883117	Eh
Nuclear Repulsion	1033.20946	Eh
Dispersion correction	-0.014330182	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License