octhilinone_CONF76_octanol

Title:	octhilinone_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380133
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_CONF76_octanol
S	-1.654870	0.670642	1.179281
O	-1.709988	0.263393	-2.563798
N	-1.769501	-0.134119	-0.307615
C	1.954990	-2.317789	-0.131437
C	0.612798	-2.049827	-0.813908
C	2.423841	-1.173413	0.769097
C	-0.573558	-2.259937	0.123471
C	2.951697	0.026900	-0.011505
C	-1.857940	-1.583395	-0.336196
C	3.366922	1.211496	0.857542
C	2.199041	1.931407	1.518339
C	-1.667595	0.676885	-1.412093
C	-1.508414	2.052814	-0.961982
C	-1.482074	2.173055	0.373475
H	2.722260	-2.508348	-0.887972
H	1.878301	-3.239557	0.453837
H	0.496711	-2.705533	-1.680919
H	0.607412	-1.032059	-1.213201
H	3.218553	-1.535869	1.428418
H	1.606952	-0.867032	1.430297
H	-0.330104	-1.912766	1.132913
H	-0.776846	-3.329228	0.223050
H	2.203041	0.368108	-0.734170
H	3.812263	-0.300620	-0.603644
H	-2.698808	-1.897621	0.284942
H	-2.101410	-1.860630	-1.361412
H	4.074091	0.875140	1.622524
H	3.914002	1.927505	0.238199
H	1.637407	1.280860	2.189797
H	2.543021	2.783675	2.106970
H	1.499985	2.310716	0.769917
H	-1.415937	2.875884	-1.654439
H	-1.374692	3.076595	0.955679

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	1.694591
S1	C14	1.713600
O2	C12	1.224417
N3	C12	1.374039
N3	C9	1.452253
C4	C5	1.529395
C4	H16	1.094570
C4	H15	1.094240
C4	C6	1.529830
C5	C7	1.526521
C5	H17	1.093222
C5	H18	1.093305
C6	H19	1.094370
C6	H20	1.094697
C6	C8	1.526015
C7	H22	1.092989
C7	H21	1.094884
C7	C9	1.522708
C8	H23	1.095059
C8	H24	1.094747
C8	C10	1.526736
C9	H26	1.089589
C9	H25	1.091609
C10	C11	1.522784
C10	H28	1.093413
C10	H27	1.094724
C11	H30	1.091407
C11	H29	1.090642
C11	H31	1.092104
C12	C13	1.456406
C13	C14	1.341118
C13	H32	1.079580
C14	H33	1.080221

Solvation input


CPCM Dielectric	-0.02025885Eh
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	-958.86166734	Eh
Nuclear Repulsion	1065.56496732	Eh
Electronic Energy	-2024.42663466	Eh
One Electron Energy	-3425.53832301	Eh
Two Electron Energy	1401.11168835	Eh
Potential Energy	-1914.37244887	Eh
Kinetic Energy	955.51078153	Eh
Virial Ratio	2.00350691
Dispersion correction	-0.015834018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.73362	-20.50581	0.22781
y	-5.55095	5.75958	0.20863
z	4.59393	-2.52666	2.06727
μ [Debye]			5.31291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86166734	Eh
Final Single Point Energy	-958.87750136
CPCM Dielectric	-0.02025885	Eh
Nuclear Repulsion	1065.56496732	Eh
Dispersion correction	-0.015834018	Eh

Report data

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