esprocarb_CONF52_octanol

Title:	esprocarb_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368033
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_CONF52_octanol
S	-0.448221	1.822648	0.470891
O	0.422127	-0.337084	1.706849
N	1.850477	0.533035	0.167062
C	2.912973	-0.429841	0.499758
C	3.113938	-1.466386	-0.617732
C	4.196767	0.300170	0.885931
C	4.221803	-2.450178	-0.250737
C	1.828134	-2.230143	-0.915877
C	2.085934	1.491273	-0.907951
C	0.696197	0.489964	0.854982
C	1.448259	1.129135	-2.240482
C	-1.930895	1.285264	1.378527
C	-2.826410	0.405009	0.559137
C	-2.633070	-0.974010	0.502381
C	-3.868483	0.965265	-0.175823
C	-3.460468	-1.770459	-0.276210
C	-4.697629	0.169663	-0.953955
C	-4.495204	-1.202377	-1.007470
H	2.567092	-0.966425	1.383287
H	3.428708	-0.938983	-1.526206
H	4.750656	0.674648	0.023221
H	3.980571	1.142657	1.543888
H	4.861954	-0.369255	1.429742
H	4.012012	-2.946966	0.700059
H	4.308064	-3.227551	-1.011734
H	5.198028	-1.972338	-0.169460
H	1.003787	-1.576982	-1.202932
H	1.982268	-2.932327	-1.737062
H	1.505085	-2.808664	-0.047221
H	1.765027	2.486863	-0.592231
H	3.163113	1.575763	-1.039418
H	1.867638	0.212733	-2.653951
H	0.369122	1.005428	-2.160856
H	1.636522	1.929594	-2.957416
H	-2.440218	2.213428	1.639635
H	-1.621076	0.813456	2.308759
H	-1.833103	-1.430805	1.070024
H	-4.034739	2.035743	-0.137953
H	-3.297747	-2.840404	-0.307891
H	-5.504614	0.622709	-1.515764
H	-5.141204	-1.825651	-1.612492

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	1.798128
S1	C12	1.819590
O2	C10	1.218524
N3	C9	1.459217
N3	C4	1.471976
N3	C10	1.344415
C4	H19	1.090036
C4	C5	1.537399
C4	C6	1.526490
C5	C7	1.526400
C5	H20	1.096613
C5	C8	1.524961
C6	H23	1.089190
C6	H21	1.091465
C6	H22	1.090611
C7	H24	1.093080
C7	H26	1.089932
C7	H25	1.091268
C8	H29	1.092525
C8	H28	1.091405
C8	H27	1.090215
C9	H30	1.092639
C9	H31	1.088456
C9	C11	1.520991
C11	H33	1.089119
C11	H34	1.090950
C11	H32	1.089325
C12	H36	1.088082
C12	H35	1.090447
C12	C13	1.499399
C13	C14	1.393662
C13	C15	1.392828
C14	C16	1.387488
C14	H37	1.082048
C15	H38	1.083973
C15	C17	1.387788
C16	C18	1.388574
C16	H39	1.082711
C17	C18	1.387924
C17	H40	1.082638
C18	H41	1.082515

Solvation input


CPCM Dielectric	-0.01917521Eh
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	-1113.73786807	Eh
Nuclear Repulsion	1504.51413841	Eh
Electronic Energy	-2618.25200648	Eh
One Electron Energy	-4509.53461656	Eh
Two Electron Energy	1891.28261009	Eh
Potential Energy	-2223.38570623	Eh
Kinetic Energy	1109.64783816	Eh
Virial Ratio	2.00368588
Dispersion correction	-0.020270409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.15755	-20.22966	0.92789
y	-8.59883	9.10564	0.50681
z	-8.36347	7.28877	-1.07469
μ [Debye]			3.83197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73786807	Eh
Final Single Point Energy	-1113.75813847
CPCM Dielectric	-0.01917521	Eh
Nuclear Repulsion	1504.51413841	Eh
Dispersion correction	-0.020270409	Eh

Report data

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