thenylchlor_CONF24_water

Title:	thenylchlor_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365768
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_CONF24_water
Cl	4.051836	-2.248419	-0.588324
S	-2.534968	-2.049523	-0.063450
O	-2.153403	1.597557	1.076172
O	1.572731	-2.608956	0.832302
N	0.657143	-0.555537	0.558430
C	0.718391	0.748800	-0.015778
C	-0.491103	-0.828981	1.428736
C	1.241168	1.791663	0.761725
C	0.201196	0.975872	-1.293692
C	-1.796101	-0.708980	0.722281
C	1.614190	-1.486325	0.357838
C	1.207888	3.081977	0.248862
C	0.192043	2.285100	-1.773831
C	1.835910	1.534240	2.113400
C	-0.345417	-0.111994	-2.169729
C	-2.541130	0.425753	0.536102
C	0.676603	3.330070	-1.008610
C	2.768510	-1.022043	-0.518725
C	-3.707749	0.209279	-0.254379
C	-3.819736	-1.089271	-0.646415
C	-2.799021	2.774790	0.624665
H	-0.468656	-0.132932	2.269106
H	-0.365806	-1.821768	1.855045
H	1.606377	3.898028	0.838801
H	-0.205636	2.479458	-2.762735
H	2.536831	0.698379	2.101105
H	2.373323	2.412360	2.467727
H	1.072586	1.301748	2.858526
H	0.028019	0.001925	-3.187933
H	-0.087249	-1.112210	-1.832323
H	-1.434511	-0.056716	-2.222503
H	0.652380	4.340578	-1.395507
H	2.428997	-0.835894	-1.537441
H	3.207265	-0.101004	-0.138262
H	-4.430191	0.969084	-0.515570
H	-4.610506	-1.527087	-1.236424
H	-2.740390	2.881186	-0.461085
H	-2.278306	3.610752	1.086204
H	-3.847815	2.806436	0.930038

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	1.776448
S2	C10	1.720568
S2	C20	1.706623
O3	C16	1.347269
O3	C21	1.416531
O4	C11	1.219482
N5	C6	1.426451
N5	C11	1.350016
N5	C7	1.466517
C6	C9	1.397182
C6	C8	1.401917
C7	H22	1.091426
C7	C10	1.488791
C7	H23	1.087688
C8	C14	1.499003
C8	C12	1.388901
C9	C13	1.394523
C9	C15	1.499893
C10	C16	1.370164
C11	C18	1.521964
C12	C17	1.387462
C12	H24	1.082941
C13	C17	1.382868
C13	H25	1.083446
C14	H27	1.088786
C14	H28	1.091755
C14	H26	1.090919
C15	H29	1.090491
C15	H31	1.091772
C15	H30	1.086704
C16	C19	1.425735
C17	H32	1.082313
C18	H34	1.088839
C18	H33	1.089818
C19	H35	1.080485
C19	C20	1.361053
C20	H36	1.079403
C21	H38	1.087656
C21	H39	1.092805
C21	H37	1.092525

Solvation input


CPCM Dielectric	-0.03722534Eh
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	-1684.23357705	Eh
Nuclear Repulsion	2069.39558911	Eh
Electronic Energy	-3753.62916616	Eh
One Electron Energy	-6423.94681537	Eh
Two Electron Energy	2670.31764921	Eh
Potential Energy	-3363.45872240	Eh
Kinetic Energy	1679.22514535	Eh
Virial Ratio	2.00298258
Dispersion correction	-0.025686085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.29170	9.40906	-1.88264
y	21.95215	-18.48040	3.47174
z	-0.19374	-0.67498	-0.86872
μ [Debye]			10.27843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23357705	Eh
Final Single Point Energy	-1684.25926313
CPCM Dielectric	-0.03722534	Eh
Nuclear Repulsion	2069.39558911	Eh
Dispersion correction	-0.025686085	Eh

Report data

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