octhilinone_CONF230_water

Title:	octhilinone_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380070
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_CONF230_water
S	-2.623426	-0.224374	1.009841
O	-0.690042	0.987463	-1.986218
N	-1.863236	-0.308941	-0.500706
C	0.993529	-1.203485	0.972549
C	0.737811	-1.892304	-0.366598
C	2.334263	-0.476280	1.035549
C	-0.658622	-2.503543	-0.506683
C	2.323496	0.868592	0.315747
C	-1.692357	-1.594247	-1.156359
C	3.661101	1.601893	0.342163
C	4.757854	0.912776	-0.455258
C	-1.290329	0.864923	-0.921638
C	-1.539244	1.889508	0.078150
C	-2.224900	1.436255	1.139583
H	0.952210	-1.962781	1.759056
H	0.196850	-0.492046	1.208013
H	1.481945	-2.685784	-0.477901
H	0.917615	-1.202265	-1.195735
H	3.113067	-1.126189	0.624016
H	2.605644	-0.305942	2.082173
H	-1.017657	-2.849322	0.467568
H	-0.613746	-3.394294	-1.137471
H	1.563193	1.501041	0.785877
H	2.004612	0.742117	-0.723839
H	-2.661328	-2.094863	-1.203539
H	-1.404406	-1.374614	-2.183583
H	3.518301	2.610836	-0.052725
H	3.986407	1.727761	1.379359
H	5.000138	-0.072061	-0.056075
H	4.461132	0.780697	-1.497187
H	5.677362	1.499172	-0.447454
H	-1.193808	2.904429	-0.041980
H	-2.540889	1.991245	2.010027

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	1.693161
S1	C14	1.712701
O2	C12	1.228288
N3	C12	1.372357
N3	C9	1.452960
C4	C6	1.526553
C4	H15	1.093998
C4	H16	1.093749
C4	C5	1.527474
C5	H18	1.093596
C5	C7	1.530772
C5	H17	1.093496
C6	H20	1.094570
C6	H19	1.094658
C6	C8	1.525422
C7	H21	1.094365
C7	H22	1.092403
C7	C9	1.522336
C8	C10	1.525652
C8	H23	1.095023
C8	H24	1.094725
C9	H26	1.089194
C9	H25	1.091672
C10	H28	1.094277
C10	C11	1.521062
C10	H27	1.092838
C11	H30	1.091378
C11	H31	1.090604
C11	H29	1.089932
C12	C13	1.453034
C13	C14	1.342461
C13	H32	1.078806
C14	H33	1.079600

Solvation input


CPCM Dielectric	-0.02467309Eh
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	-958.85248718	Eh
Nuclear Repulsion	1061.88678901	Eh
Electronic Energy	-2020.73927619	Eh
One Electron Energy	-3418.63075003	Eh
Two Electron Energy	1397.89147384	Eh
Potential Energy	-1914.38288429	Eh
Kinetic Energy	955.53039711	Eh
Virial Ratio	2.00347670
Dispersion correction	-0.015810708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.99940	-25.99531	-0.99592
y	-3.48926	2.77296	-0.71630
z	1.10473	0.77934	1.88407
μ [Debye]			5.71462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85248718	Eh
Final Single Point Energy	-958.86829789
CPCM Dielectric	-0.02467309	Eh
Nuclear Repulsion	1061.88678901	Eh
Dispersion correction	-0.015810708	Eh

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