octhilinone_CONF330_octanol

Title:	octhilinone_CONF330_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380203
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_CONF330_octanol
S	-1.887895	0.603872	1.203219
O	-2.321254	0.314384	-2.523100
N	-1.971803	-0.148364	-0.311826
C	2.147127	-1.932691	-0.337584
C	0.741988	-1.579725	0.135189
C	3.227084	-1.748577	0.726886
C	-0.323049	-1.921578	-0.897517
C	3.299643	-0.358297	1.354743
C	-1.741861	-1.576266	-0.469730
C	3.529246	0.775496	0.362887
C	3.657445	2.128867	1.045928
C	-2.233148	0.695398	-1.361331
C	-2.383335	2.047270	-0.843843
C	-2.223200	2.123146	0.487194
H	2.386820	-1.337992	-1.224964
H	2.163711	-2.975862	-0.669460
H	0.697279	-0.512431	0.370420
H	0.524538	-2.107300	1.071218
H	4.199044	-1.993455	0.286576
H	3.066777	-2.482127	1.523651
H	-0.301895	-2.995992	-1.103585
H	-0.102857	-1.424208	-1.846220
H	4.110197	-0.354245	2.090908
H	2.386361	-0.158344	1.925270
H	-1.990484	-2.068642	0.472321
H	-2.458269	-1.939707	-1.207069
H	4.432915	0.572163	-0.220943
H	2.707551	0.816937	-0.358031
H	2.756334	2.374306	1.612291
H	4.496683	2.145840	1.744483
H	3.816444	2.930978	0.323376
H	-2.601990	2.888433	-1.484415
H	-2.283562	3.002495	1.112451

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	1.693594
S1	C14	1.712692
O2	C12	1.225823
N3	C12	1.371749
N3	C9	1.454892
C4	C5	1.523980
C4	C6	1.527515
C4	H15	1.094789
C4	H16	1.094816
C5	H18	1.096253
C5	H17	1.093823
C5	C7	1.522383
C6	C8	1.527203
C6	H20	1.094819
C6	H19	1.094781
C7	C9	1.521601
C7	H21	1.094202
C7	H22	1.093572
C8	H24	1.095247
C8	H23	1.094967
C8	C10	1.523805
C9	H25	1.091654
C9	H26	1.090412
C10	C11	1.521379
C10	H28	1.093903
C10	H27	1.094906
C11	H30	1.092057
C11	H29	1.092249
C11	H31	1.091212
C12	C13	1.455303
C13	C14	1.342781
C13	H32	1.079675
C14	H33	1.080669

Solvation input


CPCM Dielectric	-0.02056841Eh
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	-958.86413032	Eh
Nuclear Repulsion	1026.57608997	Eh
Electronic Energy	-1985.44022029	Eh
One Electron Energy	-3347.51529339	Eh
Two Electron Energy	1362.07507311	Eh
Potential Energy	-1914.36898275	Eh
Kinetic Energy	955.50485244	Eh
Virial Ratio	2.00351571
Dispersion correction	-0.013542939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.66724	-26.30186	0.36538
y	-5.32461	5.48560	0.16099
z	4.01029	-1.96979	2.04050
μ [Debye]			5.28490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86413032	Eh
Final Single Point Energy	-958.87767325
CPCM Dielectric	-0.02056841	Eh
Nuclear Repulsion	1026.57608997	Eh
Dispersion correction	-0.013542939	Eh

Report data

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