thenylchlor_CONF39_water

Title:	thenylchlor_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365762
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_CONF39_water
Cl	4.281962	-1.448168	1.134478
S	-2.702520	0.058115	-1.284424
O	-2.001053	-0.326250	2.471438
O	1.557649	-2.393382	1.232260
N	0.537662	-0.793278	0.001628
C	0.637501	0.369126	-0.817425
C	-0.761422	-1.481607	0.047968
C	0.543043	1.637251	-0.238634
C	0.765888	0.202048	-2.202466
C	-1.908572	-0.537538	0.122896
C	1.611970	-1.355188	0.594733
C	0.560335	2.747609	-1.080585
C	0.780014	1.334611	-3.007568
C	0.447759	1.855193	1.242296
C	0.875215	-1.158064	-2.824557
C	-2.469073	0.002319	1.250293
C	0.670089	2.600319	-2.451645
C	2.910721	-0.584292	0.407210
C	-3.540529	0.900418	0.973214
C	-3.769206	1.017701	-0.363428
C	-2.624507	0.282369	3.589446
H	-0.769740	-2.130767	0.921349
H	-0.858210	-2.136479	-0.821627
H	0.484029	3.737999	-0.647984
H	0.879190	1.221187	-4.080153
H	1.326799	2.392699	1.603096
H	-0.420465	2.467881	1.488158
H	0.374964	0.931334	1.809008
H	1.471820	-1.846753	-2.226658
H	-0.107341	-1.616220	-2.959364
H	1.333030	-1.091741	-3.810481
H	0.677002	3.473716	-3.090873
H	3.128994	-0.438980	-0.649918
H	2.850347	0.398022	0.874939
H	-4.118552	1.427678	1.718061
H	-4.521687	1.622134	-0.846881
H	-3.684333	0.025042	3.654787
H	-2.521071	1.369881	3.568680
H	-2.118612	-0.098939	4.473325

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	1.776373
S2	C20	1.704951
S2	C10	1.722122
O3	C16	1.348405
O3	C21	1.417411
O4	C11	1.219524
N5	C11	1.349687
N5	C6	1.425482
N5	C7	1.470906
C6	C9	1.400977
C6	C8	1.397162
C7	H22	1.088243
C7	C10	1.487560
C7	H23	1.092896
C8	C12	1.393584
C8	C14	1.499910
C9	C13	1.389636
C9	C15	1.499618
C10	C16	1.369902
C11	C18	1.521907
C12	H24	1.083438
C12	C17	1.383310
C13	H25	1.083116
C13	C17	1.386777
C14	H27	1.090710
C14	H28	1.086267
C14	H26	1.091696
C15	H29	1.089823
C15	H31	1.089054
C15	H30	1.092472
C16	C19	1.425262
C17	H32	1.082350
C18	H33	1.089164
C18	H34	1.089659
C19	C20	1.361125
C19	H35	1.080236
C20	H36	1.079488
C21	H38	1.092617
C21	H39	1.087459
C21	H37	1.092574

Solvation input


CPCM Dielectric	-0.03804551Eh
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	-1684.23233758	Eh
Nuclear Repulsion	2055.48021950	Eh
Electronic Energy	-3739.71255708	Eh
One Electron Energy	-6396.25566683	Eh
Two Electron Energy	2656.54310975	Eh
Potential Energy	-3363.45200872	Eh
Kinetic Energy	1679.21967114	Eh
Virial Ratio	2.00298512
Dispersion correction	-0.024544109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.64987	9.74504	-1.90483
y	11.01666	-8.31126	2.70539
z	-0.61715	-0.24125	-0.85840
μ [Debye]			8.68847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23233758	Eh
Final Single Point Energy	-1684.25688169
CPCM Dielectric	-0.03804551	Eh
Nuclear Repulsion	2055.4802195	Eh
Dispersion correction	-0.024544109	Eh

Report data

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