thenylchlor_CONF8_water

Title:	thenylchlor_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365756
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_CONF8_water
Cl	3.587005	-1.021781	1.242556
S	-2.107306	-1.456079	1.971714
O	-2.461804	0.800350	-1.115017
O	1.487585	-3.088911	-0.209027
N	0.537115	-1.047260	-0.462723
C	0.675226	0.358600	-0.667273
C	-0.824692	-1.599719	-0.527073
C	0.674657	1.225258	0.426759
C	0.753585	0.836460	-1.983527
C	-1.791253	-0.908202	0.369678
C	1.594147	-1.878689	-0.357172
C	0.738808	2.596938	0.176863
C	0.815689	2.208291	-2.189055
C	0.601842	0.763393	1.851191
C	0.792850	-0.103256	-3.150758
C	-2.524789	0.216649	0.097850
C	0.800920	3.086388	-1.113972
C	2.978087	-1.259330	-0.425650
C	-3.321649	0.650437	1.196975
C	-3.182798	-0.166625	2.276337
C	-2.959596	2.122696	-1.230900
H	-0.766929	-2.658493	-0.285407
H	-1.180951	-1.542256	-1.557741
H	0.739664	3.282879	1.015589
H	0.879952	2.591087	-3.199949
H	-0.364515	1.021857	2.288015
H	0.740662	-0.306769	1.966104
H	1.365043	1.262644	2.448815
H	0.929598	0.447616	-4.079843
H	1.611732	-0.821018	-3.072841
H	-0.129316	-0.678281	-3.248039
H	0.847555	4.153881	-1.286530
H	3.646187	-1.959109	-0.921923
H	3.024842	-0.301417	-0.933681
H	-3.970852	1.514107	1.189795
H	-3.679720	-0.078051	3.230529
H	-4.044872	2.160677	-1.108901
H	-2.712327	2.461466	-2.234511
H	-2.495223	2.796822	-0.507525

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	1.791681
S2	C10	1.722376
S2	C20	1.706508
O3	C16	1.347487
O3	C21	1.417683
O4	C11	1.223903
N5	C7	1.471010
N5	C6	1.427360
N5	C11	1.348974
C6	C8	1.395709
C6	C9	1.402503
C7	H22	1.087539
C7	H23	1.092016
C7	C10	1.488824
C8	C12	1.395733
C8	C14	1.499209
C9	C13	1.388531
C9	C15	1.499012
C10	C16	1.370130
C11	C18	1.517756
C12	C17	1.381910
C12	H24	1.083502
C13	H25	1.082852
C13	C17	1.388192
C14	H26	1.091542
C14	H28	1.090359
C14	H27	1.085229
C15	H30	1.091706
C15	H29	1.088742
C15	H31	1.091104
C16	C19	1.425214
C17	H32	1.082355
C18	H34	1.085301
C18	H33	1.087352
C19	H35	1.080482
C19	C20	1.360842
C20	H36	1.079472
C21	H39	1.092410
C21	H38	1.087723
C21	H37	1.092772

Solvation input


CPCM Dielectric	-0.03419044Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1684.23086347	Eh
Nuclear Repulsion	2095.07245299	Eh
Electronic Energy	-3779.30331646	Eh
One Electron Energy	-6475.68669682	Eh
Two Electron Energy	2696.38338036	Eh
Potential Energy	-3363.45318061	Eh
Kinetic Energy	1679.22231713	Eh
Virial Ratio	2.00298266
Dispersion correction	-0.026559276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.77659	8.41497	-1.36162
y	14.99396	-12.03199	2.96197
z	-11.70445	10.61363	-1.09083
μ [Debye]			8.73772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23086347	Eh
Final Single Point Energy	-1684.25742275
CPCM Dielectric	-0.03419044	Eh
Nuclear Repulsion	2095.07245299	Eh
Dispersion correction	-0.026559276	Eh

Report data

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