thenylchlor_CONF7_water

Title:	thenylchlor_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365757
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_CONF7_water
Cl	2.956097	-2.213635	-1.746631
S	-2.408671	-2.122677	-0.019199
O	-2.053117	1.520712	1.144212
O	1.494484	-2.813014	0.936916
N	0.757794	-0.676991	0.772889
C	0.874018	0.639489	0.233961
C	-0.438441	-0.925680	1.586335
C	1.391368	1.646560	1.059934
C	0.409698	0.912236	-1.054460
C	-1.703121	-0.791036	0.812260
C	1.645855	-1.663996	0.544132
C	1.402074	2.951390	0.585380
C	0.444581	2.235536	-1.494965
C	1.945445	1.330405	2.416344
C	-0.118771	-0.135668	-1.988655
C	-2.422376	0.352612	0.583154
C	0.920984	3.247368	-0.682225
C	2.907151	-1.293182	-0.212668
C	-3.542171	0.149871	-0.275778
C	-3.645243	-1.146813	-0.676027
C	-2.667415	2.703121	0.662636
H	-0.444410	-0.218304	2.416828
H	-0.350753	-1.914317	2.030753
H	1.797611	3.740906	1.212207
H	0.086968	2.466479	-2.491289
H	1.165973	1.038407	3.122729
H	2.667009	0.512643	2.379567
H	2.449781	2.199620	2.835284
H	0.023422	-1.151539	-1.633269
H	-1.187760	0.004628	-2.158817
H	0.370485	-0.054686	-2.959899
H	0.932186	4.268854	-1.039701
H	3.003973	-0.240788	-0.455956
H	3.765817	-1.596451	0.384098
H	-4.238232	0.918343	-0.579804
H	-4.403653	-1.574577	-1.314010
H	-2.553327	2.810947	-0.418533
H	-2.164872	3.534676	1.151371
H	-3.730091	2.741379	0.914319

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	1.789601
S2	C10	1.721160
S2	C20	1.706706
O3	C16	1.347440
O3	C21	1.416816
O4	C11	1.223697
N5	C11	1.347279
N5	C6	1.427260
N5	C7	1.467828
C6	C9	1.396429
C6	C8	1.401454
C7	H23	1.087474
C7	H22	1.090933
C7	C10	1.488871
C8	C14	1.498934
C8	C12	1.388487
C9	C13	1.395129
C9	C15	1.500034
C10	C16	1.370309
C11	C18	1.516943
C12	C17	1.387758
C12	H24	1.082911
C13	C17	1.382501
C13	H25	1.083459
C14	H28	1.088761
C14	H26	1.091705
C14	H27	1.091211
C15	H31	1.090525
C15	H30	1.091502
C15	H29	1.085593
C16	C19	1.425766
C17	H32	1.082288
C18	H34	1.088765
C18	H33	1.084480
C19	H35	1.080501
C19	C20	1.360960
C20	H36	1.079440
C21	H38	1.087610
C21	H39	1.092743
C21	H37	1.092506

Solvation input


CPCM Dielectric	-0.03622840Eh
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	-1684.23184624	Eh
Nuclear Repulsion	2089.87932649	Eh
Electronic Energy	-3774.11117274	Eh
One Electron Energy	-6465.33958413	Eh
Two Electron Energy	2691.22841139	Eh
Potential Energy	-3363.45985659	Eh
Kinetic Energy	1679.22801035	Eh
Virial Ratio	2.00297984
Dispersion correction	-0.026398467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.30964	5.27163	-1.03801
y	21.16320	-17.74029	3.42290
z	5.07502	-5.11321	-0.03820
μ [Debye]			9.09210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1684.23184624	Eh
Final Single Point Energy	-1684.25824471
CPCM Dielectric	-0.0362284	Eh
Nuclear Repulsion	2089.87932649	Eh
Dispersion correction	-0.026398467	Eh

Report data

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