octhilinone_CONF399_octanol

Title:	octhilinone_CONF399_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380185
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_CONF399_octanol
S	-3.207836	0.045575	1.037147
O	-2.361950	0.814433	-2.550162
N	-2.419360	-0.106818	-0.454426
C	2.406132	-1.185131	0.541323
C	1.114052	-1.531842	-0.193251
C	3.045429	0.129186	0.105027
C	-0.017811	-0.533411	0.018658
C	4.342730	0.465982	0.836496
C	-1.313200	-1.032870	-0.606609
C	5.491165	-0.503728	0.581411
C	6.778790	-0.077800	1.271375
C	-2.844387	0.766423	-1.425272
C	-3.926704	1.572923	-0.879308
C	-4.201362	1.290546	0.403062
H	3.111530	-2.006281	0.387117
H	2.211988	-1.153336	1.619485
H	0.781020	-2.520386	0.139208
H	1.318146	-1.627371	-1.264988
H	2.340090	0.949785	0.265189
H	3.233571	0.100831	-0.974514
H	0.232492	0.436318	-0.418192
H	-0.164483	-0.368095	1.091530
H	4.147795	0.521874	1.913546
H	4.661011	1.470396	0.538465
H	-1.601203	-1.996758	-0.180787
H	-1.183844	-1.190546	-1.677618
H	5.221313	-1.507527	0.920397
H	5.663383	-0.584166	-0.496909
H	7.107038	0.907143	0.932322
H	6.650248	-0.024053	2.354662
H	7.591264	-0.779019	1.073927
H	-4.436739	2.322453	-1.465454
H	-4.949672	1.745549	1.035759

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	1.714383
S1	N3	1.694021
O2	C12	1.224920
N3	C9	1.450628
N3	C12	1.373222
C4	H15	1.093459
C4	H16	1.095964
C4	C6	1.525282
C4	C5	1.526197
C5	H18	1.095171
C5	C7	1.524101
C5	H17	1.094833
C6	H20	1.096180
C6	H19	1.093864
C6	C8	1.526915
C7	H22	1.095398
C7	C9	1.522646
C7	H21	1.092641
C8	H24	1.094976
C8	H23	1.095975
C8	C10	1.524568
C9	H25	1.092406
C9	H26	1.090255
C10	H27	1.093318
C10	H28	1.094944
C10	C11	1.521658
C11	H30	1.092210
C11	H31	1.091241
C11	H29	1.092161
C12	C13	1.455998
C13	C14	1.341509
C13	H32	1.079582
C14	H33	1.080417

Solvation input


CPCM Dielectric	-0.02068679Eh
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	-958.86465482	Eh
Nuclear Repulsion	969.14144063	Eh
Electronic Energy	-1928.00609544	Eh
One Electron Energy	-3232.65687770	Eh
Two Electron Energy	1304.65078226	Eh
Potential Energy	-1914.36999230	Eh
Kinetic Energy	955.50533748	Eh
Virial Ratio	2.00351575
Dispersion correction	-0.011863973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.52328	-39.92547	-0.40219
y	-4.96233	4.59345	-0.36888
z	5.38418	-3.37203	2.01215
μ [Debye]			5.29925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86465482	Eh
Final Single Point Energy	-958.87651879
CPCM Dielectric	-0.02068679	Eh
Nuclear Repulsion	969.14144063	Eh
Dispersion correction	-0.011863973	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License