octhilinone_CONF406_water

Title:	octhilinone_CONF406_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380030
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_CONF406_water
S	-2.889486	0.600416	1.063011
O	-2.472478	-0.276778	-2.572347
N	-2.202254	0.617167	-0.484751
C	1.845717	-0.935509	0.768893
C	0.598258	-0.058427	0.708725
C	3.148394	-0.219186	0.430795
C	0.283073	0.465865	-0.686347
C	4.362768	-1.127399	0.589738
C	-0.964989	1.332927	-0.760176
C	5.689391	-0.488370	0.190252
C	6.084778	0.707714	1.044454
C	-2.850164	-0.159924	-1.407273
C	-4.004955	-0.773630	-0.775071
C	-4.128220	-0.449072	0.522398
H	1.716664	-1.791559	0.097805
H	1.926912	-1.353574	1.776991
H	0.712295	0.786721	1.396431
H	-0.246377	-0.643227	1.082922
H	3.248060	0.660864	1.074338
H	3.119040	0.156675	-0.597085
H	0.188416	-0.367261	-1.388416
H	1.108384	1.081917	-1.051931
H	4.209338	-2.027564	-0.014043
H	4.425120	-1.468860	1.629023
H	-1.061765	1.771658	-1.753082
H	-0.892628	2.168637	-0.062378
H	6.476115	-1.245005	0.253514
H	5.645226	-0.187799	-0.861178
H	7.067704	1.086561	0.760811
H	5.380733	1.534950	0.945229
H	6.130105	0.440266	2.102370
H	-4.680557	-1.422668	-1.310894
H	-4.892234	-0.770561	1.214837

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	1.693557
S1	C14	1.711184
O2	C12	1.230325
N3	C9	1.455677
N3	C12	1.369199
C4	C6	1.524597
C4	H16	1.094364
C4	H15	1.095370
C4	C5	1.526122
C5	H17	1.095545
C5	C7	1.523302
C5	H18	1.093354
C6	H20	1.094838
C6	H19	1.094792
C6	C8	1.524735
C7	H22	1.092845
C7	C9	1.521482
C7	H21	1.093599
C8	H24	1.095717
C8	C10	1.525738
C8	H23	1.094710
C9	H25	1.089822
C9	H26	1.091132
C10	H27	1.093359
C10	H28	1.094440
C10	C11	1.522041
C11	H30	1.090800
C11	H31	1.092140
C11	H29	1.090927
C12	C13	1.452535
C13	C14	1.343115
C13	H32	1.079257
C14	H33	1.080067

Solvation input


CPCM Dielectric	-0.02635291Eh
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	-958.85548660	Eh
Nuclear Repulsion	986.86468184	Eh
Electronic Energy	-1945.72016845	Eh
One Electron Energy	-3268.15280151	Eh
Two Electron Energy	1322.43263306	Eh
Potential Energy	-1914.37100917	Eh
Kinetic Energy	955.51552257	Eh
Virial Ratio	2.00349546
Dispersion correction	-0.012613203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.35762	-37.53517	-0.17755
y	-1.62523	2.02374	0.39851
z	4.98022	-2.75312	2.22710
μ [Debye]			5.76844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8554866	Eh
Final Single Point Energy	-958.8680998
CPCM Dielectric	-0.02635291	Eh
Nuclear Repulsion	986.86468184	Eh
Dispersion correction	-0.012613203	Eh

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