thenylchlor_CONF33_water

Title:	thenylchlor_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365766
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_CONF33_water
Cl	2.208395	-1.843752	-2.050929
S	-2.071062	-2.339202	0.507278
O	-2.591345	1.462147	0.732320
O	1.021825	-2.560110	0.960337
N	0.748666	-0.337355	0.711096
C	1.165397	0.909899	0.158761
C	-0.413413	-0.341538	1.604128
C	2.058798	1.687209	0.909854
C	0.667237	1.344903	-1.069933
C	-1.691186	-0.712933	0.932543
C	1.403646	-1.493488	0.496263
C	2.471203	2.908418	0.396232
C	1.107443	2.579328	-1.551677
C	2.580347	1.195706	2.225679
C	-0.315834	0.565860	-1.891793
C	-2.691379	0.131806	0.530912
C	1.997991	3.352584	-0.831349
C	2.653324	-1.447371	-0.361006
C	-3.772361	-0.538559	-0.113535
C	-3.560381	-1.880067	-0.188013
C	-3.695265	2.262980	0.348359
H	-0.505556	0.660814	2.019496
H	-0.204765	-1.001716	2.445919
H	3.169096	3.514617	0.960222
H	0.738395	2.932085	-2.507303
H	3.156638	0.276072	2.114159
H	3.233024	1.936487	2.682844
H	1.777133	0.983098	2.931192
H	-1.281613	1.072688	-1.906824
H	0.021949	0.498389	-2.925421
H	-0.481112	-0.443865	-1.527740
H	2.328195	4.305154	-1.224979
H	3.159718	-0.487530	-0.368601
H	3.341964	-2.213045	-0.014503
H	-4.657561	-0.057760	-0.503526
H	-4.214067	-2.620052	-0.624240
H	-3.881417	2.212666	-0.727131
H	-3.441316	3.287806	0.608651
H	-4.606733	1.982020	0.881494

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	1.791904
S2	C10	1.723342
S2	C20	1.706548
O3	C16	1.349214
O3	C21	1.416827
O4	C11	1.224269
N5	C6	1.426317
N5	C11	1.346030
N5	C7	1.465589
C6	C9	1.395378
C6	C8	1.402326
C7	H23	1.089945
C7	C10	1.490525
C7	H22	1.088913
C8	C12	1.387529
C8	C14	1.498327
C9	C13	1.396304
C9	C15	1.499597
C10	C16	1.369408
C11	C18	1.516157
C12	H24	1.082874
C12	C17	1.388585
C13	C17	1.381982
C13	H25	1.083446
C14	H28	1.090002
C14	H27	1.088000
C14	H26	1.090997
C15	H30	1.089512
C15	H29	1.090793
C15	H31	1.086000
C16	C19	1.425911
C17	H32	1.082298
C18	H33	1.085259
C18	H34	1.086529
C19	C20	1.360193
C19	H35	1.080204
C20	H36	1.079434
C21	H38	1.087433
C21	H39	1.092678
C21	H37	1.092640

Solvation input


CPCM Dielectric	-0.03502623Eh
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	-1684.23305735	Eh
Nuclear Repulsion	2065.74117988	Eh
Electronic Energy	-3749.97423723	Eh
One Electron Energy	-6417.56057648	Eh
Two Electron Energy	2667.58633925	Eh
Potential Energy	-3363.47192517	Eh
Kinetic Energy	1679.23886782	Eh
Virial Ratio	2.00297408
Dispersion correction	-0.024334867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.86159	4.34831	-0.51328
y	19.24653	-16.48229	2.76423
z	4.83745	-4.78337	0.05408
μ [Debye]			7.14755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23305735	Eh
Final Single Point Energy	-1684.25739222
CPCM Dielectric	-0.03502623	Eh
Nuclear Repulsion	2065.74117988	Eh
Dispersion correction	-0.024334867	Eh

Report data

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