octhilinone_CONF147_water

Title:	octhilinone_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380100
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_CONF147_water
S	-3.078021	-0.545710	0.613888
O	-1.142190	1.794618	-1.614989
N	-2.051112	-0.078174	-0.652458
C	1.856235	-1.524922	0.906557
C	0.767663	-0.797684	0.125485
C	2.781147	-0.597588	1.690569
C	-0.226931	-1.761346	-0.505869
C	3.545876	0.425773	0.854709
C	-1.283762	-1.084974	-1.366416
C	4.475597	-0.184596	-0.187387
C	5.299755	0.864073	-0.919432
C	-1.881518	1.275728	-0.781609
C	-2.714883	1.946505	0.203226
C	-3.383886	1.094914	0.996022
H	2.437180	-2.151197	0.222717
H	1.383763	-2.215411	1.612315
H	1.213513	-0.178174	-0.658475
H	0.244895	-0.110884	0.799898
H	3.500205	-1.206238	2.247761
H	2.188392	-0.066253	2.441729
H	-0.708695	-2.361936	0.272207
H	0.299826	-2.470705	-1.149929
H	4.137034	1.050726	1.531676
H	2.845926	1.106801	0.360187
H	-1.971278	-1.825248	-1.778817
H	-0.822309	-0.576223	-2.211638
H	5.144478	-0.900777	0.300239
H	3.896613	-0.757668	-0.917016
H	5.925111	1.431074	-0.227289
H	5.958559	0.410477	-1.660975
H	4.659209	1.577233	-1.441653
H	-2.768638	3.021512	0.277294
H	-4.063028	1.335900	1.800138

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	1.712083
S1	N3	1.696103
O2	C12	1.228973
N3	C12	1.370581
N3	C9	1.453344
C4	C6	1.526462
C4	H16	1.094577
C4	H15	1.094237
C4	C5	1.524447
C5	H17	1.094152
C5	H18	1.095360
C5	C7	1.521995
C6	H20	1.094494
C6	H19	1.094515
C6	C8	1.526676
C7	H21	1.094626
C7	H22	1.093378
C7	C9	1.521483
C8	H23	1.094677
C8	H24	1.094660
C8	C10	1.524105
C9	H26	1.089113
C9	H25	1.091219
C10	H27	1.094576
C10	H28	1.093614
C10	C11	1.521458
C11	H29	1.091614
C11	H30	1.090714
C11	H31	1.091609
C12	C13	1.454077
C13	C14	1.342124
C13	H32	1.078896
C14	H33	1.079773

Solvation input


CPCM Dielectric	-0.02603909Eh
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	-958.85605881	Eh
Nuclear Repulsion	1014.61609305	Eh
Electronic Energy	-1973.47215186	Eh
One Electron Energy	-3323.90129294	Eh
Two Electron Energy	1350.42914108	Eh
Potential Energy	-1914.37907906	Eh
Kinetic Energy	955.52302026	Eh
Virial Ratio	2.00348818
Dispersion correction	-0.013331385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.57332	-32.61641	-1.04308
y	-4.63167	3.20929	-1.42238
z	1.76777	-0.28922	1.47855
μ [Debye]			5.85017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85605881	Eh
Final Single Point Energy	-958.86939019
CPCM Dielectric	-0.02603909	Eh
Nuclear Repulsion	1014.61609305	Eh
Dispersion correction	-0.013331385	Eh

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