octhilinone_CONF36_octanol

Title:	octhilinone_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380195
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_CONF36_octanol
S	-1.480308	0.806803	1.135643
O	-2.307889	-0.012871	-2.446076
N	-1.834437	-0.163134	-0.208051
C	2.051193	-2.193579	-0.662643
C	0.606414	-1.809462	-0.975611
C	2.678462	-1.452074	0.518291
C	-0.370471	-2.135000	0.146620
C	2.642322	0.066306	0.392655
C	-1.779192	-1.609735	-0.093416
C	3.342830	0.785654	1.538202
C	3.249186	2.299555	1.421319
C	-2.061863	0.526671	-1.374847
C	-1.958580	1.952510	-1.095756
C	-1.653254	2.221284	0.182216
H	2.658565	-2.012191	-1.554835
H	2.107562	-3.270972	-0.476275
H	0.288560	-2.329017	-1.884297
H	0.562064	-0.743653	-1.215712
H	3.718881	-1.778679	0.615337
H	2.192552	-1.748846	1.453443
H	-0.003742	-1.751759	1.103841
H	-0.442289	-3.219218	0.271657
H	1.604591	0.412635	0.351038
H	3.098740	0.365343	-0.558183
H	-2.446802	-1.927509	0.710067
H	-2.189339	-2.007360	-1.021280
H	2.902675	0.466858	2.488498
H	4.394186	0.483427	1.574770
H	3.747635	2.801262	2.252342
H	3.710420	2.657870	0.498514
H	2.208403	2.631397	1.415595
H	-2.110902	2.699111	-1.860565
H	-1.517877	3.189214	0.642925

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	1.694609
S1	C14	1.714552
O2	C12	1.224404
N3	C12	1.374397
N3	C9	1.452187
C4	C5	1.527377
C4	H15	1.094445
C4	H16	1.094845
C4	C6	1.529020
C5	C7	1.523050
C5	H17	1.093928
C5	H18	1.093419
C6	C8	1.523997
C6	H19	1.094788
C6	H20	1.094848
C7	H22	1.093764
C7	H21	1.094366
C7	C9	1.522503
C8	H23	1.094788
C8	H24	1.096282
C8	C10	1.523303
C9	H26	1.089614
C9	H25	1.091910
C10	H27	1.094728
C10	H28	1.094545
C10	C11	1.521291
C11	H30	1.092106
C11	H31	1.092420
C11	H29	1.091220
C12	C13	1.456563
C13	C14	1.341147
C13	H32	1.079605
C14	H33	1.080494

Solvation input


CPCM Dielectric	-0.02046314Eh
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	-958.86398500	Eh
Nuclear Repulsion	1049.32248865	Eh
Electronic Energy	-2008.18647365	Eh
One Electron Energy	-3392.99473892	Eh
Two Electron Energy	1384.80826527	Eh
Potential Energy	-1914.37339877	Eh
Kinetic Energy	955.50941377	Eh
Virial Ratio	2.00351077
Dispersion correction	-0.014731736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.33286	-22.71569	0.61717
y	-4.96464	5.39308	0.42844
z	4.50887	-2.56799	1.94088
μ [Debye]			5.29004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.863985	Eh
Final Single Point Energy	-958.87871673
CPCM Dielectric	-0.02046314	Eh
Nuclear Repulsion	1049.32248865	Eh
Dispersion correction	-0.014731736	Eh

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