octhilinone_CONF32_water

Title:	octhilinone_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380052
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_CONF32_water
S	-2.804528	-0.035318	0.749291
O	-0.318015	1.168591	-1.812081
N	-1.716530	-0.138266	-0.546692
C	1.740495	-1.586602	-0.247954
C	0.535136	-1.747857	0.672818
C	3.028978	-1.246734	0.497857
C	-0.694955	-2.335678	-0.007669
C	3.020980	0.090073	1.237574
C	-1.333629	-1.442136	-1.062914
C	2.848725	1.320013	0.349538
C	3.958335	1.490879	-0.677791
C	-1.140179	1.053090	-0.905370
C	-1.676144	2.105586	-0.057885
C	-2.556280	1.655076	0.849996
H	1.537160	-0.829598	-1.010933
H	1.893804	-2.524537	-0.791585
H	0.277057	-0.789808	1.134633
H	0.810221	-2.407783	1.501047
H	3.864406	-1.267913	-0.207589
H	3.234172	-2.042837	1.220703
H	-1.441801	-2.596086	0.748128
H	-0.434244	-3.276306	-0.500437
H	3.962274	0.185537	1.788433
H	2.234818	0.085927	1.997693
H	-2.212030	-1.932006	-1.486559
H	-0.650065	-1.255920	-1.889050
H	1.882686	1.287424	-0.161392
H	2.815920	2.206210	0.989118
H	4.939322	1.518911	-0.198963
H	3.972772	0.678334	-1.405486
H	3.840232	2.420420	-1.236259
H	-1.380106	3.137832	-0.164757
H	-3.097624	2.226397	1.589862

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	1.695261
S1	C14	1.711491
O2	C12	1.229398
N3	C12	1.371189
N3	C9	1.453676
C4	C6	1.527067
C4	H16	1.094879
C4	H15	1.093863
C4	C5	1.525357
C5	H18	1.094138
C5	C7	1.523719
C5	H17	1.094411
C6	C8	1.527841
C6	H20	1.094710
C6	H19	1.093637
C7	H21	1.093993
C7	C9	1.523110
C7	H22	1.093422
C8	H23	1.094803
C8	H24	1.093549
C8	C10	1.526772
C9	H26	1.088318
C9	H25	1.091346
C10	H28	1.093382
C10	H27	1.093317
C10	C11	1.521787
C11	H29	1.091970
C11	H30	1.090861
C11	H31	1.090817
C12	C13	1.453698
C13	C14	1.342329
C13	H32	1.079163
C14	H33	1.080214

Solvation input


CPCM Dielectric	-0.02400253Eh
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	-958.85390313	Eh
Nuclear Repulsion	1059.78223360	Eh
Electronic Energy	-2018.63613673	Eh
One Electron Energy	-3414.50126846	Eh
Two Electron Energy	1395.86513173	Eh
Potential Energy	-1914.37236503	Eh
Kinetic Energy	955.51846190	Eh
Virial Ratio	2.00349071
Dispersion correction	-0.015499538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.49927	-25.88001	-1.38074
y	-5.06138	4.31479	-0.74659
z	1.98958	-0.31383	1.67574
μ [Debye]			5.83615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85390313	Eh
Final Single Point Energy	-958.86940267
CPCM Dielectric	-0.02400253	Eh
Nuclear Repulsion	1059.7822336	Eh
Dispersion correction	-0.015499538	Eh

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