thenylchlor_CONF25_water

Title:	thenylchlor_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365767
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_CONF25_water
Cl	4.140932	-2.029424	0.472817
S	-2.185176	-1.607359	1.766358
O	-2.532894	1.092508	-0.943635
O	1.399232	-2.803399	0.037002
N	0.487328	-0.789167	-0.449008
C	0.629162	0.623344	-0.588339
C	-0.852683	-1.332254	-0.695797
C	0.512733	1.452298	0.530552
C	0.807271	1.146509	-1.876545
C	-1.868311	-0.823263	0.267389
C	1.512964	-1.598068	-0.109645
C	0.552621	2.831976	0.330700
C	0.833281	2.526525	-2.033304
C	0.351947	0.935422	1.929350
C	0.975557	0.249093	-3.064889
C	-2.611734	0.322711	0.159588
C	0.697266	3.365846	-0.936785
C	2.845799	-0.884570	0.066975
C	-3.428972	0.572819	1.300985
C	-3.287931	-0.395710	2.246908
C	-3.047258	2.410039	-0.859654
H	-0.791832	-2.417950	-0.669049
H	-1.154546	-1.070373	-1.711175
H	0.464375	3.490490	1.186449
H	0.967260	2.946442	-3.022541
H	-0.656707	1.127479	2.300186
H	0.534095	-0.131747	2.023408
H	1.040788	1.449399	2.600914
H	0.046003	-0.257525	-3.329696
H	1.288424	0.822197	-3.936132
H	1.723678	-0.524815	-2.891181
H	0.716930	4.439517	-1.072339
H	3.129197	-0.365381	-0.848432
H	2.794965	-0.146471	0.866255
H	-4.089867	1.419994	1.415611
H	-3.796171	-0.461073	3.196861
H	-2.775045	2.909611	-1.786575
H	-2.615648	2.963341	-0.022397
H	-4.136131	2.416758	-0.767393

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	1.775604
S2	C10	1.721080
S2	C20	1.707364
O3	C21	1.416867
O3	C16	1.347555
O4	C11	1.219534
N5	C6	1.426435
N5	C11	1.349599
N5	C7	1.466792
C6	C8	1.397368
C6	C9	1.401749
C7	H22	1.087729
C7	H23	1.091190
C7	C10	1.489396
C8	C12	1.394648
C8	C14	1.499883
C9	C13	1.389134
C9	C15	1.498612
C10	C16	1.370239
C11	C18	1.522079
C12	C17	1.382916
C12	H24	1.083390
C13	H25	1.082991
C13	C17	1.387557
C14	H26	1.091690
C14	H28	1.090721
C14	H27	1.086680
C15	H31	1.090318
C15	H30	1.088760
C15	H29	1.091263
C16	C19	1.425910
C17	H32	1.082373
C18	H34	1.089139
C18	H33	1.089881
C19	H35	1.080568
C19	C20	1.361143
C20	H36	1.079347
C21	H38	1.092442
C21	H37	1.087591
C21	H39	1.092795

Solvation input


CPCM Dielectric	-0.03727912Eh
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	-1684.23352637	Eh
Nuclear Repulsion	2070.60376861	Eh
Electronic Energy	-3754.83729498	Eh
One Electron Energy	-6426.37229802	Eh
Two Electron Energy	2671.53500304	Eh
Potential Energy	-3363.45666221	Eh
Kinetic Energy	1679.22313583	Eh
Virial Ratio	2.00298376
Dispersion correction	-0.025743343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.05366	10.35565	-1.69801
y	20.49744	-16.87698	3.62047
z	-7.05966	6.69177	-0.36788
μ [Debye]			10.20726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23352637	Eh
Final Single Point Energy	-1684.25926972
CPCM Dielectric	-0.03727912	Eh
Nuclear Repulsion	2070.60376861	Eh
Dispersion correction	-0.025743343	Eh

Report data

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