esprocarb_CONF17_octanol

Title:	esprocarb_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368056
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_CONF17_octanol
S	-0.503022	1.675786	-0.015261
O	0.488870	-0.091727	1.671753
N	1.875619	0.497573	-0.029349
C	2.913645	-0.452512	0.397137
C	3.000015	-1.655982	-0.559257
C	4.247628	0.257320	0.593261
C	3.948527	-2.713561	-0.000252
C	1.630238	-2.273305	-0.821723
C	2.103394	1.270590	-1.243959
C	0.724206	0.549346	0.662273
C	2.533924	2.710352	-1.006381
C	-1.927859	1.341421	1.065286
C	-2.885273	0.351418	0.473692
C	-2.629606	-1.018063	0.523321
C	-4.048142	0.793587	-0.150146
C	-3.519143	-1.921444	-0.038430
C	-4.940131	-0.109938	-0.712669
C	-4.677040	-1.470895	-0.660311
H	2.597640	-0.832321	1.368682
H	3.411174	-1.314237	-1.516761
H	4.129381	1.136899	1.226062
H	4.957246	-0.400736	1.092466
H	4.699997	0.569418	-0.349787
H	3.625845	-3.050121	0.988232
H	3.972202	-3.588397	-0.651861
H	4.974009	-2.354952	0.088066
H	0.945353	-1.580263	-1.312503
H	1.725244	-3.142828	-1.474320
H	1.158587	-2.609779	0.104334
H	2.871573	0.755928	-1.819641
H	1.209627	1.241446	-1.871652
H	2.645359	3.218719	-1.964811
H	1.803145	3.268031	-0.421479
H	3.490705	2.763758	-0.488712
H	-2.411690	2.307416	1.207703
H	-1.549663	1.020609	2.034320
H	-1.731709	-1.381732	1.006935
H	-4.260692	1.855492	-0.195002
H	-3.308599	-2.982253	0.011155
H	-5.840750	0.252182	-1.192092
H	-5.370542	-2.177442	-1.098005

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	1.798335
S1	C12	1.819215
O2	C10	1.218773
N3	C9	1.457640
N3	C4	1.470391
N3	C10	1.344163
C4	C6	1.523757
C4	H19	1.089960
C4	C5	1.539639
C5	C8	1.525210
C5	H20	1.096656
C5	C7	1.526642
C6	H21	1.089990
C6	H23	1.091505
C6	H22	1.088945
C7	H26	1.089960
C7	H25	1.091097
C7	H24	1.092930
C8	H28	1.091320
C8	H27	1.090981
C8	H29	1.092360
C9	C11	1.521418
C9	H30	1.089213
C9	H31	1.092551
C11	H34	1.089157
C11	H32	1.090616
C11	H33	1.089566
C12	C13	1.498910
C12	H36	1.088568
C12	H35	1.089735
C13	C15	1.391744
C13	C14	1.394025
C14	H37	1.082754
C14	C16	1.386700
C15	H38	1.083897
C15	C17	1.388681
C16	H39	1.082637
C16	C18	1.389408
C17	H40	1.082632
C17	C18	1.387142
C18	H41	1.082465

Solvation input


CPCM Dielectric	-0.01917087Eh
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	-1113.73850264	Eh
Nuclear Repulsion	1495.26802244	Eh
Electronic Energy	-2609.00652508	Eh
One Electron Energy	-4490.98213530	Eh
Two Electron Energy	1881.97561021	Eh
Potential Energy	-2223.39169483	Eh
Kinetic Energy	1109.65319219	Eh
Virial Ratio	2.00368161
Dispersion correction	-0.019879753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.34394	-21.42866	0.91528
y	-6.63786	6.94541	0.30756
z	-5.10970	3.96985	-1.13984
μ [Debye]			3.79705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73850264	Eh
Final Single Point Energy	-1113.7583824
CPCM Dielectric	-0.01917087	Eh
Nuclear Repulsion	1495.26802244	Eh
Dispersion correction	-0.019879753	Eh

Report data

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