captafol_cis_CONF13_gas

Title:	captafol_cis_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400477
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_cis_CONF13_gas
Cl	-2.884769	-1.709752	-0.501744
Cl	-0.995182	-1.002464	1.581713
Cl	-2.864714	1.348585	-1.481511
Cl	-3.514717	0.929729	1.304779
S	-0.345925	-0.662240	-1.296095
O	1.772788	-2.530308	-0.192260
O	0.894148	1.941573	-0.268409
N	1.059132	-0.347023	-0.427053
C	3.212243	-0.651701	0.419291
C	2.687937	0.718367	0.857022
C	4.184510	-0.578142	-0.770612
C	3.684483	1.871282	0.896508
C	1.966405	-1.363271	-0.056414
C	1.472214	0.924087	-0.019753
C	5.129796	0.575277	-0.674698
C	4.896436	1.660829	0.050313
C	-1.643618	-0.564134	0.002483
C	-2.237866	0.850991	0.088841
H	3.677837	-1.197030	1.239833
H	2.256341	0.601416	1.859392
H	3.634786	-0.501313	-1.716197
H	4.731169	-1.520235	-0.833559
H	4.005261	2.038173	1.928253
H	3.181132	2.796587	0.602860
H	6.036193	0.512952	-1.265026
H	5.624859	2.463299	0.053058
H	-1.452501	1.549686	0.368313

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	1.762709
Cl2	C17	1.762546
Cl3	C18	1.762539
Cl4	C18	1.764951
S5	N8	1.681898
S5	C17	1.838460
O6	C13	1.190763
O7	C14	1.196356
N8	C14	1.397230
N8	C13	1.411835
C9	C11	1.538370
C9	H19	1.089702
C9	C10	1.530879
C9	C13	1.511535
C10	H20	1.097587
C10	C12	1.524426
C10	C14	1.512957
C11	C15	1.494370
C11	H22	1.091026
C11	H21	1.096463
C12	H23	1.093274
C12	C16	1.493039
C12	H24	1.093518
C15	C16	1.326092
C15	H25	1.083479
C16	H26	1.083774
C17	C18	1.537260
C18	H27	1.087694

Total SCF energy

	Value	Units
Total Energy	-2830.77758300	Eh
Nuclear Repulsion	2167.39671653	Eh
Electronic Energy	-4998.17429953	Eh
One Electron Energy	-8213.62748938	Eh
Two Electron Energy	3215.45318985	Eh
Potential Energy	-5655.89823292	Eh
Kinetic Energy	2825.12064992	Eh
Virial Ratio	2.00200237
Dispersion correction	-0.015547234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.60413	-41.90772	1.69641
y	6.94171	-6.47625	0.46546
z	1.01266	-0.46605	0.54661
μ [Debye]			4.68218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.777583	Eh
Final Single Point Energy	-2830.79313024
Nuclear Repulsion	2167.39671653	Eh
Dispersion correction	-0.015547234	Eh

Report data

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