octhilinone_CONF57_octanol

Title:	octhilinone_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380148
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_CONF57_octanol
S	-2.663467	0.151410	1.084945
O	-1.487986	0.702494	-2.451724
N	-2.130820	-0.258731	-0.472069
C	1.840362	-1.995323	0.486100
C	0.656746	-1.410590	-0.277080
C	3.166426	-1.286055	0.223057
C	-0.628468	-2.191162	-0.039884
C	3.206082	0.168809	0.677133
C	-1.832832	-1.643004	-0.793414
C	4.570186	0.818187	0.476822
C	4.606523	2.270863	0.926989
C	-1.899837	0.809291	-1.303416
C	-2.227311	2.033389	-0.584633
C	-2.634283	1.814959	0.674589
H	1.948020	-3.051862	0.220283
H	1.624898	-1.974547	1.560209
H	0.882757	-1.396917	-1.348632
H	0.509597	-0.367809	0.017682
H	3.399376	-1.339925	-0.846101
H	3.964114	-1.836191	0.732811
H	-0.847394	-2.231389	1.032348
H	-0.498393	-3.229556	-0.357615
H	2.930491	0.224707	1.736539
H	2.454675	0.753451	0.137222
H	-2.716983	-2.252128	-0.594028
H	-1.659790	-1.677004	-1.868772
H	5.328445	0.247784	1.022408
H	4.847882	0.757675	-0.580171
H	3.884136	2.876015	0.375467
H	4.369447	2.364387	1.988753
H	5.591184	2.714410	0.771484
H	-2.136903	3.008283	-1.038739
H	-2.930087	2.548533	1.410144

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	1.695943
S1	C14	1.713662
O2	C12	1.224597
N3	C12	1.373012
N3	C9	1.451989
C4	C6	1.526663
C4	H15	1.094771
C4	H16	1.095704
C4	C5	1.524894
C5	H17	1.095213
C5	C7	1.522278
C5	H18	1.093586
C6	C8	1.524594
C6	H19	1.095567
C6	H20	1.094899
C7	H21	1.095093
C7	H22	1.093679
C7	C9	1.522753
C8	H23	1.096091
C8	C10	1.524007
C8	H24	1.094497
C9	H26	1.089722
C9	H25	1.092021
C10	H27	1.094523
C10	C11	1.521262
C10	H28	1.094537
C11	H31	1.091088
C11	H30	1.091922
C11	H29	1.091892
C12	C13	1.456813
C13	C14	1.341260
C13	H32	1.079261
C14	H33	1.080126

Solvation input


CPCM Dielectric	-0.02050917Eh
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	-958.86576929	Eh
Nuclear Repulsion	1010.44695306	Eh
Electronic Energy	-1969.31272235	Eh
One Electron Energy	-3315.47647542	Eh
Two Electron Energy	1346.16375307	Eh
Potential Energy	-1914.37800092	Eh
Kinetic Energy	955.51223163	Eh
Virial Ratio	2.00350968
Dispersion correction	-0.012830669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.23187	-29.72577	-0.49390
y	-3.72246	3.41630	-0.30616
z	4.11826	-2.13075	1.98751
μ [Debye]			5.26334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86576929	Eh
Final Single Point Energy	-958.87859996
CPCM Dielectric	-0.02050917	Eh
Nuclear Repulsion	1010.44695306	Eh
Dispersion correction	-0.012830669	Eh

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