captafol_trans_CONF5_gas

Title:	captafol_trans_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400436
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_CONF5_gas
Cl	0.439812	-0.742573	1.477148
Cl	2.776803	-1.795577	0.121158
Cl	3.019548	1.105232	1.614748
Cl	3.196692	1.059592	-1.270794
S	0.606345	-0.876375	-1.489025
O	-1.799613	-2.499869	-0.670766
O	-0.692492	1.876278	-1.280042
N	-0.960693	-0.397762	-1.101201
C	-3.219273	-0.536113	-0.451100
C	-2.861851	0.930971	-0.723926
C	-3.721344	-0.794584	0.979175
C	-3.142328	1.882715	0.451826
C	-1.959999	-1.321125	-0.737417
C	-1.395358	0.927194	-1.082226
C	-4.719178	0.257481	1.360644
C	-4.445780	1.531833	1.103641
C	1.509063	-0.572167	0.084207
C	2.130551	0.833782	0.113467
H	-3.991247	-0.877765	-1.144154
H	-3.412721	1.295924	-1.594681
H	-2.875863	-0.769605	1.676548
H	-4.136634	-1.798896	1.043526
H	-3.123619	2.912702	0.100125
H	-2.336289	1.800904	1.190385
H	-5.641436	-0.034787	1.846140
H	-5.135343	2.322259	1.371035
H	1.336139	1.573289	0.044312

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	1.764262
Cl2	C17	1.762175
Cl3	C18	1.765742
Cl4	C18	1.761768
S5	N8	1.683771
S5	C17	1.839158
O6	C13	1.191471
O7	C14	1.197461
N8	C14	1.394562
N8	C13	1.408386
C9	C11	1.537716
C9	H19	1.092243
C9	C10	1.534445
C9	C13	1.511288
C10	C12	1.538466
C10	H20	1.093098
C10	C14	1.509634
C11	C15	1.499344
C11	H22	1.088692
C11	H21	1.096262
C12	H24	1.096294
C12	C16	1.498989
C12	H23	1.088539
C15	C16	1.328446
C15	H25	1.082445
C16	H26	1.082483
C17	C18	1.537464
C18	H27	1.087540

Total SCF energy

	Value	Units
Total Energy	-2830.77817319	Eh
Nuclear Repulsion	2186.52311120	Eh
Electronic Energy	-5017.30128439	Eh
One Electron Energy	-8251.88449097	Eh
Two Electron Energy	3234.58320658	Eh
Potential Energy	-5655.89705852	Eh
Kinetic Energy	2825.11888533	Eh
Virial Ratio	2.00200320
Dispersion correction	-0.016247322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.30308	38.57210	-1.73097
y	6.65392	-6.12124	0.53268
z	1.72268	-1.50688	0.21580
μ [Debye]			4.63597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.77817319	Eh
Final Single Point Energy	-2830.79442052
Nuclear Repulsion	2186.5231112	Eh
Dispersion correction	-0.016247322	Eh

Report data

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