octhilinone_CONF121_octanol

Title:	octhilinone_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380263
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_CONF121_octanol
S	-0.468461	0.967063	-1.323303
O	-3.045488	-0.356074	1.074580
N	-1.548322	-0.139278	-0.637640
C	0.995551	-1.554457	1.040004
C	0.592856	-2.300102	-0.230874
C	2.496227	-1.275126	1.124678
C	-0.912474	-2.546248	-0.369343
C	2.965052	-0.097265	0.270619
C	-1.673164	-1.490700	-1.159570
C	2.599365	1.260620	0.859318
C	2.949659	2.420377	-0.059307
C	-2.226247	0.319244	0.462575
C	-1.803110	1.686034	0.730403
C	-0.883070	2.132863	-0.139795
H	0.691621	-2.161420	1.898267
H	0.438846	-0.617724	1.133798
H	1.107533	-3.265125	-0.226035
H	0.966974	-1.778668	-1.118609
H	3.039482	-2.180192	0.833758
H	2.774522	-1.084940	2.166205
H	-1.366903	-2.664095	0.617812
H	-1.086623	-3.489920	-0.892598
H	2.550340	-0.178693	-0.740108
H	4.051933	-0.145736	0.149561
H	-2.735529	-1.736459	-1.190797
H	-1.328772	-1.480070	-2.195022
H	1.530573	1.293358	1.088883
H	3.114491	1.385374	1.817147
H	4.019138	2.446754	-0.279779
H	2.426806	2.344647	-1.015769
H	2.684491	3.381408	0.384732
H	-2.203673	2.264217	1.549386
H	-0.416071	3.106989	-0.165595

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	C14	1.712215
S1	N3	1.691220
O2	C12	1.225463
N3	C12	1.371240
N3	C9	1.454076
C4	H15	1.094254
C4	C6	1.528798
C4	H16	1.093703
C4	C5	1.527508
C5	C7	1.531594
C5	H18	1.095414
C5	H17	1.093703
C6	C8	1.528584
C6	H19	1.094945
C6	H20	1.094713
C7	H21	1.093100
C7	H22	1.092996
C7	C9	1.522265
C8	C10	1.524515
C8	H23	1.095530
C8	H24	1.094676
C9	H26	1.091274
C9	H25	1.090868
C10	H28	1.094694
C10	H27	1.093658
C10	C11	1.520399
C11	H31	1.091359
C11	H29	1.092286
C11	H30	1.092671
C12	C13	1.455641
C13	C14	1.342898
C13	H32	1.079574
C14	H33	1.080590

Solvation input


CPCM Dielectric	-0.02040990Eh
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	-958.86004250	Eh
Nuclear Repulsion	1083.90417418	Eh
Electronic Energy	-2042.76421667	Eh
One Electron Energy	-3462.06199438	Eh
Two Electron Energy	1419.29777771	Eh
Potential Energy	-1914.37016440	Eh
Kinetic Energy	955.51012190	Eh
Virial Ratio	2.00350590
Dispersion correction	-0.017022132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.27951	-17.72701	1.55250
y	-4.42986	5.08505	0.65519
z	3.62556	-4.83768	-1.21212
μ [Debye]			5.27615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8600425	Eh
Final Single Point Energy	-958.87706463
CPCM Dielectric	-0.0204099	Eh
Nuclear Repulsion	1083.90417418	Eh
Dispersion correction	-0.017022132	Eh

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