thenylchlor_CONF18_water

Title:	thenylchlor_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365770
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_CONF18_water
Cl	2.772552	-1.991457	-1.782803
S	-1.939863	1.419732	1.594564
O	-2.636028	-1.818206	-0.350402
O	1.604257	-2.720111	1.275313
N	0.744903	-0.725611	0.656828
C	0.930857	0.566884	0.081949
C	-0.462365	-0.973500	1.468761
C	1.540945	1.558870	0.862487
C	0.466063	0.830820	-1.206358
C	-1.646426	-0.184019	1.038817
C	1.716121	-1.658539	0.674081
C	1.685567	2.830611	0.324090
C	0.626841	2.122347	-1.709124
C	2.043946	1.262058	2.243862
C	-0.201355	-0.196084	-2.070889
C	-2.649897	-0.586760	0.196254
C	1.227799	3.112973	-0.955261
C	2.982306	-1.376433	-0.112643
C	-3.649285	0.409370	-0.006881
C	-3.385920	1.541397	0.700802
C	-3.638992	-2.117388	-1.306498
H	-0.231324	-0.776463	2.519229
H	-0.704918	-2.032735	1.400653
H	2.159527	3.606031	0.913018
H	0.272177	2.344762	-2.708475
H	2.521635	2.140563	2.673813
H	1.241569	0.964255	2.920890
H	2.781476	0.457644	2.251003
H	-1.231915	0.096066	-2.279001
H	0.307574	-0.271040	-3.032282
H	-0.214794	-1.187193	-1.628104
H	1.344383	4.108863	-1.362855
H	3.247594	-0.325619	-0.179581
H	3.804426	-1.924983	0.338993
H	-4.521063	0.294865	-0.634258
H	-3.976906	2.444037	0.731850
H	-3.437233	-3.124637	-1.663208
H	-3.607946	-1.431317	-2.156123
H	-4.638973	-2.096615	-0.866864

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	1.792118
S2	C10	1.722492
S2	C20	1.704316
O3	C16	1.347399
O3	C21	1.417592
O4	C11	1.225124
N5	C11	1.346817
N5	C6	1.426747
N5	C7	1.475866
C6	C9	1.394787
C6	C8	1.401957
C7	H22	1.093475
C7	H23	1.088783
C7	C10	1.486651
C8	C14	1.499768
C8	C12	1.388565
C9	C13	1.395229
C9	C15	1.499131
C10	C16	1.370791
C11	C18	1.517150
C12	C17	1.387811
C12	H24	1.082936
C13	C17	1.382317
C13	H25	1.083493
C14	H27	1.091266
C14	H26	1.088492
C14	H28	1.091368
C15	H30	1.090369
C15	H29	1.091199
C15	H31	1.085604
C16	C19	1.425593
C17	H32	1.082369
C18	H34	1.086629
C18	H33	1.085849
C19	C20	1.360758
C19	H35	1.080144
C20	H36	1.079346
C21	H39	1.092553
C21	H37	1.087428
C21	H38	1.092483

Solvation input


CPCM Dielectric	-0.03563094Eh
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	-1684.23048593	Eh
Nuclear Repulsion	2082.99952563	Eh
Electronic Energy	-3767.23001155	Eh
One Electron Energy	-6451.63439605	Eh
Two Electron Energy	2684.40438450	Eh
Potential Energy	-3363.45045133	Eh
Kinetic Energy	1679.21996540	Eh
Virial Ratio	2.00298384
Dispersion correction	-0.025562224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.07245	6.83785	-1.23460
y	6.54473	-4.26444	2.28029
z	-0.79390	0.18121	-0.61269
μ [Debye]			6.77252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23048593	Eh
Final Single Point Energy	-1684.25604815
CPCM Dielectric	-0.03563094	Eh
Nuclear Repulsion	2082.99952563	Eh
Dispersion correction	-0.025562224	Eh

Report data

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