thenylchlor_CONF42_octanol

Title:	thenylchlor_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365774
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_CONF42_octanol
Cl	4.108644	-1.401183	1.397784
S	-2.769545	0.330568	-1.197653
O	-1.952818	-0.687268	2.408548
O	1.382900	-2.323732	1.247252
N	0.503167	-0.758881	-0.133340
C	0.687039	0.398242	-0.943483
C	-0.803271	-1.419474	-0.209445
C	0.556641	1.671092	-0.380628
C	0.943480	0.224683	-2.310786
C	-1.941002	-0.498254	0.062413
C	1.507921	-1.311714	0.586089
C	0.679130	2.777800	-1.218413
C	1.051558	1.354284	-3.113211
C	0.306803	1.899532	1.080945
C	1.099297	-1.137713	-2.918437
C	-2.467236	-0.162474	1.281854
C	0.915836	2.623742	-2.572325
C	2.830163	-0.560191	0.496198
C	-3.547553	0.763153	1.193351
C	-3.813369	1.108284	-0.096544
C	-2.577889	-0.349809	3.632570
H	-0.810259	-2.235248	0.510594
H	-0.915373	-1.879477	-1.194208
H	0.581672	3.771624	-0.797327
H	1.251164	1.236064	-4.171465
H	1.103794	2.507530	1.513580
H	-0.624164	2.448556	1.230739
H	0.243095	0.981483	1.658714
H	1.582743	-1.846110	-2.246338
H	0.132796	-1.564711	-3.195646
H	1.695633	-1.085528	-3.828482
H	1.003117	3.494741	-3.209414
H	3.155839	-0.466756	-0.539372
H	2.739494	0.444284	0.908219
H	-4.104883	1.152653	2.033227
H	-4.578270	1.784776	-0.446748
H	-2.515750	0.721581	3.841426
H	-2.042840	-0.885647	4.413864
H	-3.626667	-0.657773	3.655412

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	1.776130
S2	C20	1.704949
S2	C10	1.720813
O3	C16	1.345167
O3	C21	1.415211
O4	C11	1.215297
N5	C6	1.424456
N5	C11	1.353785
N5	C7	1.465932
C6	C8	1.397840
C6	C9	1.401928
C7	H22	1.088114
C7	C10	1.488954
C7	H23	1.092670
C8	C12	1.393445
C8	C14	1.500266
C9	C15	1.499881
C9	C13	1.389808
C10	C16	1.369929
C11	C18	1.523546
C12	H24	1.083742
C12	C17	1.383055
C13	H25	1.083384
C13	C17	1.386543
C14	H27	1.091130
C14	H28	1.086595
C14	H26	1.091801
C15	H29	1.089616
C15	H31	1.089276
C15	H30	1.092381
C16	C19	1.425378
C17	H32	1.082654
C18	H33	1.089587
C18	H34	1.089473
C19	H35	1.080610
C19	C20	1.361471
C20	H36	1.079517
C21	H38	1.088035
C21	H39	1.093297
C21	H37	1.093325

Solvation input


CPCM Dielectric	-0.03143841Eh
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	-1684.24254390	Eh
Nuclear Repulsion	2048.59476131	Eh
Electronic Energy	-3732.83730521	Eh
One Electron Energy	-6382.52657120	Eh
Two Electron Energy	2649.68926599	Eh
Potential Energy	-3363.46345174	Eh
Kinetic Energy	1679.22090785	Eh
Virial Ratio	2.00299046
Dispersion correction	-0.024147978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.53185	8.88220	-1.64965
y	9.31421	-7.00832	2.30589
z	-1.78947	0.94370	-0.84577
μ [Debye]			7.52037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.2425439	Eh
Final Single Point Energy	-1684.26669188
CPCM Dielectric	-0.03143841	Eh
Nuclear Repulsion	2048.59476131	Eh
Dispersion correction	-0.024147978	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License