thenylchlor_CONF35_water

Title:	thenylchlor_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365764
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_CONF35_water
Cl	2.951083	-1.213829	1.431649
S	-1.920264	-2.152290	1.228318
O	-2.810887	1.367785	-0.035274
O	0.608437	-2.792330	-0.356460
N	0.391002	-0.595254	-0.799309
C	0.958567	0.705879	-0.939090
C	-1.040484	-0.763831	-1.065110
C	1.022940	1.573728	0.151708
C	1.411003	1.084717	-2.211480
C	-1.886181	-0.797237	0.162275
C	1.115827	-1.685772	-0.488542
C	1.588299	2.834307	-0.050847
C	1.959290	2.349687	-2.372197
C	0.500802	1.233684	1.515996
C	1.322172	0.137397	-3.369668
C	-2.702125	0.198397	0.630281
C	2.051499	3.220011	-1.294507
C	2.609797	-1.510765	-0.302765
C	-3.363463	-0.136669	1.848306
C	-3.023426	-1.381590	2.278454
C	-3.693623	2.340361	0.496265
H	-1.180696	-1.664568	-1.663432
H	-1.353222	0.069690	-1.692131
H	1.658409	3.518551	0.786211
H	2.320059	2.653255	-3.347062
H	1.224407	1.511626	2.281968
H	-0.410906	1.797588	1.721543
H	0.269628	0.179782	1.640893
H	1.868597	-0.789773	-3.183461
H	0.289171	-0.141095	-3.587923
H	1.738876	0.588886	-4.268700
H	2.486519	4.201947	-1.428893
H	3.106681	-2.436796	-0.580301
H	3.038676	-0.690091	-0.870201
H	-4.049304	0.506714	2.380006
H	-3.373368	-1.880032	3.169734
H	-3.388554	2.667515	1.493165
H	-4.723098	1.976678	0.540465
H	-3.655454	3.194524	-0.175863

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	1.792439
S2	C10	1.724465
S2	C20	1.706965
O3	C16	1.349911
O3	C21	1.416919
O4	C11	1.224484
N5	C7	1.465681
N5	C6	1.426400
N5	C11	1.345800
C6	C8	1.395402
C6	C9	1.402567
C7	H23	1.088907
C7	C10	1.490904
C7	H22	1.090402
C8	C14	1.499847
C8	C12	1.396323
C9	C13	1.388019
C9	C15	1.498901
C10	C16	1.369701
C11	C18	1.515614
C12	C17	1.382032
C12	H24	1.083407
C13	C17	1.388302
C13	H25	1.082899
C14	H26	1.089756
C14	H27	1.091535
C14	H28	1.086163
C15	H29	1.092198
C15	H31	1.088918
C15	H30	1.091918
C16	C19	1.425911
C17	H32	1.082359
C18	H33	1.086947
C18	H34	1.086014
C19	C20	1.360324
C19	H35	1.080289
C20	H36	1.079483
C21	H39	1.087569
C21	H38	1.092720
C21	H37	1.092660

Solvation input


CPCM Dielectric	-0.03456505Eh
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	-1684.23266023	Eh
Nuclear Repulsion	2064.03752603	Eh
Electronic Energy	-3748.27018626	Eh
One Electron Energy	-6414.17238506	Eh
Two Electron Energy	2665.90219880	Eh
Potential Energy	-3363.45435916	Eh
Kinetic Energy	1679.22169893	Eh
Virial Ratio	2.00298410
Dispersion correction	-0.024173838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.57814	6.98310	-0.59503
y	16.70088	-14.13551	2.56537
z	-8.60314	7.82570	-0.77744
μ [Debye]			6.97935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23266023	Eh
Final Single Point Energy	-1684.25683407
CPCM Dielectric	-0.03456505	Eh
Nuclear Repulsion	2064.03752603	Eh
Dispersion correction	-0.024173838	Eh

Report data

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