thenylchlor_CONF23_water

Title:	thenylchlor_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365769
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_CONF23_water
Cl	2.224556	-2.371975	-1.717145
S	-2.380983	1.661011	0.794694
O	-2.299923	-2.146340	0.336727
O	0.931510	-2.564791	1.215740
N	0.654874	-0.355023	0.796719
C	1.046197	0.830103	0.104676
C	-0.503716	-0.227154	1.687672
C	1.880466	1.739028	0.770810
C	0.563883	1.082572	-1.180748
C	-1.779319	0.060325	0.975394
C	1.301463	-1.531268	0.675906
C	2.212837	2.925071	0.129586
C	0.930867	2.281166	-1.793312
C	2.440713	1.427872	2.126032
C	-0.328823	0.143246	-1.934532
C	-2.606319	-0.834471	0.351155
C	1.737154	3.197383	-1.145546
C	2.564227	-1.542753	-0.165963
C	-3.735424	-0.222822	-0.264647
C	-3.731199	1.128761	-0.099708
C	-3.219920	-3.020995	-0.293661
H	-0.290634	0.564953	2.407264
H	-0.595503	-1.144059	2.265300
H	2.858060	3.636397	0.629616
H	0.569033	2.491494	-2.792479
H	1.663920	1.349499	2.888430
H	2.988464	0.483802	2.129506
H	3.128328	2.209614	2.444317
H	-1.329061	0.569049	-2.031743
H	0.051665	-0.009712	-2.944500
H	-0.428750	-0.832240	-1.469660
H	2.005375	4.124206	-1.635711
H	2.970957	-0.563888	-0.397076
H	3.318645	-2.123980	0.359745
H	-4.511302	-0.747884	-0.801863
H	-4.468292	1.832658	-0.454455
H	-2.816689	-4.024953	-0.187637
H	-3.327149	-2.797795	-1.357653
H	-4.204019	-2.986455	0.179751

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	1.791410
S2	C10	1.719549
S2	C20	1.704796
O3	C16	1.347252
O3	C21	1.417323
O4	C11	1.223297
N5	C11	1.347674
N5	C6	1.427088
N5	C7	1.467133
C6	C9	1.395952
C6	C8	1.402100
C7	C10	1.489009
C7	H22	1.091169
C7	H23	1.087563
C8	C12	1.388646
C8	C14	1.499107
C9	C13	1.395184
C9	C15	1.499149
C10	C16	1.369037
C11	C18	1.517712
C12	H24	1.082741
C12	C17	1.387944
C13	C17	1.381721
C13	H25	1.083280
C14	H26	1.091238
C14	H28	1.088687
C14	H27	1.091472
C15	H30	1.090047
C15	H29	1.091437
C15	H31	1.085202
C16	C19	1.424151
C17	H32	1.082222
C18	H34	1.087814
C18	H33	1.084905
C19	C20	1.361616
C19	H35	1.079943
C20	H36	1.079177
C21	H37	1.087092
C21	H38	1.092426
C21	H39	1.092595

Solvation input


CPCM Dielectric	-0.03850533Eh
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	-1684.23220506	Eh
Nuclear Repulsion	2074.81456237	Eh
Electronic Energy	-3759.04676744	Eh
One Electron Energy	-6435.61519932	Eh
Two Electron Energy	2676.56843188	Eh
Potential Energy	-3363.47006856	Eh
Kinetic Energy	1679.23786349	Eh
Virial Ratio	2.00297417
Dispersion correction	-0.024972651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.88717	3.33390	-0.55328
y	5.92121	-3.94244	1.97877
z	1.62913	-2.01858	-0.38945
μ [Debye]			5.31554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23220506	Eh
Final Single Point Energy	-1684.25717771
CPCM Dielectric	-0.03850533	Eh
Nuclear Repulsion	2074.81456237	Eh
Dispersion correction	-0.024972651	Eh

Report data

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