octhilinone_CONF195_water

Title:	octhilinone_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380087
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_CONF195_water
S	-0.773250	1.252414	0.324851
O	-3.662066	-0.607737	-1.207221
N	-1.779667	-0.062491	-0.028007
C	1.667751	-1.418502	0.145229
C	0.681547	-1.616887	-0.998999
C	2.975515	-0.787279	-0.313665
C	-0.655948	-2.220410	-0.584589
C	4.003589	-0.605504	0.799590
C	-1.454129	-1.407024	0.425110
C	3.566870	0.302268	1.947890
C	3.207778	1.715150	1.511643
C	-2.842158	0.232590	-0.839415
C	-2.816084	1.651661	-1.148735
C	-1.771652	2.291003	-0.596573
H	1.871922	-2.383612	0.622104
H	1.222418	-0.793312	0.925473
H	1.133986	-2.274582	-1.746867
H	0.518337	-0.663556	-1.511560
H	2.762632	0.176988	-0.786740
H	3.416097	-1.410057	-1.098463
H	-0.491994	-3.205191	-0.137494
H	-1.271983	-2.385468	-1.471484
H	4.923859	-0.202039	0.365378
H	4.266975	-1.587725	1.204718
H	-0.928258	-1.326372	1.376855
H	-2.396226	-1.908581	0.645031
H	2.719970	-0.140986	2.479127
H	4.379324	0.349150	2.677828
H	3.004454	2.354721	2.371558
H	4.020771	2.174350	0.945046
H	2.318576	1.735895	0.878855
H	-3.566324	2.122981	-1.764646
H	-1.517915	3.338161	-0.673619

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	1.710116
S1	N3	1.693033
O2	C12	1.230317
N3	C12	1.369066
N3	C9	1.455699
C4	H15	1.095688
C4	C6	1.522916
C4	H16	1.094516
C4	C5	1.523553
C5	H17	1.093879
C5	H18	1.094622
C5	C7	1.524752
C6	H20	1.094474
C6	C8	1.526209
C6	H19	1.094957
C7	H21	1.093878
C7	H22	1.092395
C7	C9	1.522558
C8	H24	1.094650
C8	H23	1.094633
C8	C10	1.527536
C9	H25	1.090350
C9	H26	1.089712
C10	H27	1.093584
C10	C11	1.521675
C10	H28	1.093201
C11	H29	1.090800
C11	H30	1.092179
C11	H31	1.091573
C12	C13	1.452626
C13	H32	1.079050
C13	C14	1.343309
C14	H33	1.080212

Solvation input


CPCM Dielectric	-0.02613383Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85441150	Eh
Nuclear Repulsion	1046.11125418	Eh
Electronic Energy	-2004.96566567	Eh
One Electron Energy	-3386.35761704	Eh
Two Electron Energy	1381.39195137	Eh
Potential Energy	-1914.37863282	Eh
Kinetic Energy	955.52422132	Eh
Virial Ratio	2.00348520
Dispersion correction	-0.014730648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.95431	-23.06127	1.89304
y	-5.79400	6.85924	1.06524
z	4.92714	-4.09237	0.83477
μ [Debye]			5.91491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8544115	Eh
Final Single Point Energy	-958.86914215
CPCM Dielectric	-0.02613383	Eh
Nuclear Repulsion	1046.11125418	Eh
Dispersion correction	-0.014730648	Eh

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