esprocarb_CONF87_octanol

Title:	esprocarb_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368006
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF87_octanol
S	-0.468116	1.791581	-0.333769
O	0.643156	-0.261165	-1.576167
N	1.927600	0.703176	0.026816
C	3.045695	-0.246555	-0.127281
C	2.657884	-1.724927	0.056907
C	3.814395	0.038104	-1.413336
C	3.917183	-2.587039	0.110393
C	1.832567	-1.945016	1.319415
C	2.144997	1.813124	0.947425
C	0.816566	0.578980	-0.711403
C	1.755327	1.504921	2.380896
C	-1.841909	1.178952	-1.357239
C	-2.783663	0.298335	-0.592356
C	-3.985420	0.810064	-0.111568
C	-2.471004	-1.035361	-0.332315
C	-4.857499	0.010444	0.616116
C	-3.338828	-1.834242	0.396290
C	-4.535482	-1.313911	0.874644
H	3.708652	-0.009375	0.710131
H	2.072092	-2.055054	-0.802712
H	3.264562	-0.282035	-2.298719
H	4.016955	1.106312	-1.508500
H	4.778493	-0.469067	-1.415965
H	4.597123	-2.259571	0.901556
H	3.655324	-3.626582	0.315234
H	4.470655	-2.579344	-0.828905
H	2.386706	-1.646327	2.213051
H	0.890670	-1.394622	1.316771
H	1.583433	-3.001880	1.430175
H	3.203138	2.075046	0.894101
H	1.621258	2.701597	0.591675
H	1.929956	2.379621	3.008781
H	0.700390	1.240934	2.461183
H	2.344742	0.682683	2.787965
H	-1.422046	0.676327	-2.227532
H	-2.353150	2.072819	-1.714476
H	-4.243273	1.844516	-0.308022
H	-1.544220	-1.453073	-0.704550
H	-5.789094	0.424487	0.980797
H	-3.080886	-2.867914	0.589931
H	-5.213091	-1.938820	1.442315

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	C10	1.806493
S1	C12	1.819371
O2	C10	1.218085
N3	C4	1.475083
N3	C9	1.458344
N3	C10	1.339697
C4	C6	1.525080
C4	H19	1.094086
C4	C5	1.539450
C5	C7	1.527066
C5	H20	1.091367
C5	C8	1.524308
C6	H22	1.091401
C6	H21	1.090279
C6	H23	1.089364
C7	H25	1.091412
C7	H24	1.093386
C7	H26	1.090262
C8	H27	1.093101
C8	H28	1.090922
C8	H29	1.091466
C9	H31	1.090983
C9	H30	1.091379
C9	C11	1.517126
C11	H32	1.090796
C11	H34	1.090500
C11	H33	1.090425
C12	C13	1.499144
C12	H35	1.089186
C12	H36	1.089947
C13	C14	1.391849
C13	C15	1.394318
C14	H37	1.084054
C14	C16	1.389042
C15	H38	1.082576
C15	C17	1.386432
C16	C18	1.387245
C16	H39	1.082725
C17	H40	1.082824
C17	C18	1.389801
C18	H41	1.082550

Solvation input


CPCM Dielectric	-0.01876641Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.73674922	Eh
Nuclear Repulsion	1505.85885222	Eh
Electronic Energy	-2619.59560144	Eh
One Electron Energy	-4512.28295719	Eh
Two Electron Energy	1892.68735575	Eh
Potential Energy	-2223.37499780	Eh
Kinetic Energy	1109.63824858	Eh
Virial Ratio	2.00369355
Dispersion correction	-0.020430533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.43725	-19.56429	0.87296
y	-8.00774	8.56939	0.56164
z	7.57565	-6.58231	0.99334
μ [Debye]			3.65190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73674922	Eh
Final Single Point Energy	-1113.75717975
CPCM Dielectric	-0.01876641	Eh
Nuclear Repulsion	1505.85885222	Eh
Dispersion correction	-0.020430533	Eh

Report data

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