captafol_trans_CONF8_water

Title:	captafol_trans_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400410
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H9Cl4NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
captafol_trans_CONF8_water
Cl	1.164355	-0.245539	-1.993606
Cl	3.223013	1.205936	-0.549490
Cl	3.227570	-2.052592	-0.386363
Cl	2.609566	-0.605447	2.032909
S	0.588882	1.386400	0.412676
O	-0.968751	-0.708736	1.967179
O	-1.454474	1.884375	-1.736464
N	-0.900574	0.649975	0.119619
C	-2.843594	-0.636071	0.414188
C	-3.023443	0.268125	-0.812225
C	-3.949588	-0.503235	1.474561
C	-4.242277	1.201385	-0.727592
C	-1.492607	-0.287332	0.971447
C	-1.742733	1.045796	-0.927507
C	-5.287541	-0.383168	0.809371
C	-5.428878	0.430790	-0.232089
C	1.751067	0.236735	-0.402598
C	2.031119	-1.028811	0.421590
H	-2.793878	-1.681100	0.098275
H	-3.117965	-0.337036	-1.716556
H	-3.768506	0.388945	2.083748
H	-3.913961	-1.355742	2.150214
H	-4.431563	1.647730	-1.702069
H	-4.027808	2.025632	-0.038484
H	-6.123068	-0.951047	1.199501
H	-6.383950	0.555444	-0.727105
H	1.115559	-1.607544	0.527480

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	C17	1.762988
Cl2	C17	1.768489
Cl3	C18	1.769862
Cl4	C18	1.763572
S5	C17	1.826766
S5	N8	1.687212
O6	C13	1.201453
O7	C14	1.200300
N8	C14	1.400849
N8	C13	1.398091
C9	H19	1.092867
C9	C10	1.534277
C9	C11	1.537940
C9	C13	1.502439
C10	C12	1.537431
C10	H20	1.092231
C10	C14	1.502758
C11	H22	1.088368
C11	C15	1.499004
C11	H21	1.095392
C12	C16	1.499120
C12	H23	1.088420
C12	H24	1.095559
C15	H25	1.082956
C15	C16	1.329339
C16	H26	1.082932
C17	C18	1.536008
C18	H27	1.088299

Solvation input


CPCM Dielectric	-0.03223079Eh
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	-2830.79432182	Eh
Nuclear Repulsion	2158.91642706	Eh
Electronic Energy	-4989.71074888	Eh
One Electron Energy	-8196.48188868	Eh
Two Electron Energy	3206.77113980	Eh
Potential Energy	-5655.85894160	Eh
Kinetic Energy	2825.06461978	Eh
Virial Ratio	2.00202817
Dispersion correction	-0.015486561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.20516	42.75976	-2.44539
y	0.89373	-1.84190	-0.94817
z	2.94943	-3.10188	-0.15245
μ [Debye]			6.67783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.79432182	Eh
Final Single Point Energy	-2830.80980838
CPCM Dielectric	-0.03223079	Eh
Nuclear Repulsion	2158.91642706	Eh
Dispersion correction	-0.015486561	Eh

Report data

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