thenylchlor_CONF5_water

Title:	thenylchlor_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365758
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_CONF5_water
Cl	2.955510	-2.029795	-1.750088
S	-2.425420	-2.084251	-0.071295
O	-2.034371	1.534141	1.154248
O	1.565652	-2.782660	1.027680
N	0.763607	-0.682301	0.746242
C	0.882699	0.628566	0.193242
C	-0.440123	-0.931128	1.548505
C	1.399959	1.645193	1.008687
C	0.421313	0.887217	-1.098844
C	-1.702894	-0.772738	0.776535
C	1.696012	-1.643537	0.598749
C	1.420867	2.943074	0.516077
C	0.465217	2.204629	-1.556926
C	1.942538	1.346603	2.373755
C	-0.123043	-0.166410	-2.016855
C	-2.419095	0.378545	0.578774
C	0.946383	3.224337	-0.757436
C	2.970604	-1.266001	-0.130610
C	-3.554884	0.196585	-0.263865
C	-3.670678	-1.092188	-0.685661
C	-2.640162	2.730318	0.695768
H	-0.442670	-0.237943	2.391385
H	-0.363017	-1.928110	1.975783
H	1.818068	3.738935	1.133717
H	0.110638	2.424684	-2.556732
H	1.155058	1.072043	3.078348
H	2.658993	0.523273	2.357585
H	2.451177	2.218575	2.782406
H	0.022320	-1.178747	-1.653573
H	-1.193861	-0.022552	-2.172930
H	0.352207	-0.094760	-2.995752
H	0.965756	4.240564	-1.129122
H	3.121015	-0.200497	-0.269402
H	3.815559	-1.675687	0.418619
H	-4.251983	0.973833	-0.542308
H	-4.441210	-1.504661	-1.319172
H	-3.699040	2.778038	0.961642
H	-2.538574	2.850064	-0.385346
H	-2.120838	3.549152	1.188260

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	1.790619
S2	C10	1.720734
S2	C20	1.706547
O3	C16	1.347065
O3	C21	1.417048
O4	C11	1.224164
N5	C11	1.347259
N5	C6	1.427713
N5	C7	1.467824
C6	C9	1.396160
C6	C8	1.402155
C7	H23	1.087421
C7	H22	1.091311
C7	C10	1.488494
C8	C14	1.498986
C8	C12	1.388379
C9	C13	1.395472
C9	C15	1.499732
C10	C16	1.370221
C11	C18	1.516273
C12	C17	1.387833
C12	H24	1.082886
C13	C17	1.382212
C13	H25	1.083403
C14	H28	1.089057
C14	H26	1.091769
C14	H27	1.091532
C15	H31	1.090521
C15	H30	1.091653
C15	H29	1.085325
C16	C19	1.425892
C17	H32	1.082240
C18	H34	1.087862
C18	H33	1.084982
C19	H35	1.080552
C19	C20	1.360976
C20	H36	1.079440
C21	H39	1.087536
C21	H37	1.092789
C21	H38	1.092459

Solvation input


CPCM Dielectric	-0.03556898Eh
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	-1684.23173636	Eh
Nuclear Repulsion	2091.95532601	Eh
Electronic Energy	-3776.18706238	Eh
One Electron Energy	-6469.50996084	Eh
Two Electron Energy	2693.32289846	Eh
Potential Energy	-3363.46161536	Eh
Kinetic Energy	1679.22987900	Eh
Virial Ratio	2.00297866
Dispersion correction	-0.026415798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25924	5.21132	-1.04792
y	20.49114	-17.15432	3.33683
z	5.17547	-5.22335	-0.04787
μ [Debye]			8.89078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23173636	Eh
Final Single Point Energy	-1684.25815216
CPCM Dielectric	-0.03556898	Eh
Nuclear Repulsion	2091.95532601	Eh
Dispersion correction	-0.026415798	Eh

Report data

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