thenylchlor_CONF41_octanol

Title:	thenylchlor_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365775
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
thenylchlor_CONF41_octanol
Cl	3.732983	-2.597156	-0.579246
S	-2.290263	1.656617	1.134496
O	-2.425371	-1.998154	-0.017634
O	1.345526	-2.485086	1.033553
N	0.637619	-0.387888	0.560425
C	0.839588	0.853460	-0.109783
C	-0.459893	-0.443993	1.532331
C	1.488082	1.887820	0.580377
C	0.336294	1.040718	-1.400568
C	-1.754568	0.029985	0.970821
C	1.475048	-1.442191	0.422374
C	1.605801	3.126717	-0.038415
C	0.478560	2.297067	-1.986610
C	2.046444	1.688328	1.958287
C	-0.334420	-0.045900	-2.187581
C	-2.659582	-0.700978	0.247144
C	1.096896	3.333540	-1.311501
C	2.612323	-1.219122	-0.565823
C	-3.793778	0.057540	-0.165389
C	-3.717119	1.350344	0.254240
C	-3.417686	-2.712136	-0.729677
H	-0.190333	0.140102	2.416277
H	-0.560262	-1.475019	1.867302
H	2.104109	3.935584	0.482293
H	0.091159	2.459936	-2.985638
H	1.281393	1.828791	2.725697
H	2.467508	0.693143	2.101290
H	2.834702	2.413015	2.160356
H	-0.411356	-0.986803	-1.649848
H	-1.343486	0.253700	-2.475151
H	0.212609	-0.238669	-3.112902
H	1.191375	4.304912	-1.780223
H	2.229470	-1.092339	-1.578286
H	3.183604	-0.326453	-0.312780
H	-4.625902	-0.327752	-0.736842
H	-4.439925	2.134563	0.087421
H	-4.370042	-2.733408	-0.193240
H	-3.053784	-3.732447	-0.830953
H	-3.579127	-2.300118	-1.729438

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.776242
S2	C10	1.720375
S2	C20	1.704280
O3	C16	1.344480
O3	C21	1.414731
O4	C11	1.215708
N5	C6	1.425102
N5	C11	1.353477
N5	C7	1.467066
C6	C9	1.398033
C6	C8	1.402414
C7	H23	1.088712
C7	C10	1.488668
C7	H22	1.093247
C8	C14	1.500067
C8	C12	1.389830
C9	C13	1.393592
C9	C15	1.499995
C10	C16	1.370060
C11	C18	1.523052
C12	H24	1.083381
C12	C17	1.386545
C13	C17	1.382891
C13	H25	1.083819
C14	H28	1.089658
C14	H26	1.092681
C14	H27	1.090017
C15	H31	1.092071
C15	H30	1.091179
C15	H29	1.086450
C16	C19	1.425459
C17	H32	1.082677
C18	H34	1.089610
C18	H33	1.089831
C19	H35	1.080481
C19	C20	1.361362
C20	H36	1.079480
C21	H37	1.093252
C21	H38	1.087987
C21	H39	1.093318

Solvation input


CPCM Dielectric	-0.03149288Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1684.24259149	Eh
Nuclear Repulsion	2051.22455901	Eh
Electronic Energy	-3735.46715050	Eh
One Electron Energy	-6387.76393564	Eh
Two Electron Energy	2652.29678514	Eh
Potential Energy	-3363.45975092	Eh
Kinetic Energy	1679.21715943	Eh
Virial Ratio	2.00299272
Dispersion correction	-0.024309647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.19604	9.46057	-1.73547
y	8.10166	-5.92680	2.17486
z	-4.62956	3.44279	-1.18677
μ [Debye]			7.68881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.24259149	Eh
Final Single Point Energy	-1684.26690114
CPCM Dielectric	-0.03149288	Eh
Nuclear Repulsion	2051.22455901	Eh
Dispersion correction	-0.024309647	Eh

Report data

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