captafol_cis_CONF5_gas

Title:	captafol_cis_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400472
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_CONF5_gas
Cl	-1.073141	-0.494562	1.792984
Cl	-2.974154	1.352612	0.615691
Cl	-3.393709	-1.852940	0.092237
Cl	-2.683561	-0.202394	-2.173632
S	-0.341664	1.265323	-0.486868
O	1.048934	-1.266241	-1.461300
O	1.632351	1.979740	1.671893
N	1.065260	0.487020	0.016620
C	2.857880	-1.033442	0.149654
C	3.058180	0.063973	1.204549
C	4.007092	-1.149160	-0.861948
C	4.363057	0.857792	1.037782
C	1.573538	-0.669778	-0.565002
C	1.866764	0.988353	1.053301
C	4.434913	0.213945	-1.314878
C	4.602467	1.171851	-0.408418
C	-1.649161	0.235051	0.294865
C	-2.118102	-0.883957	-0.650174
H	2.693166	-2.006929	0.619170
H	3.015399	-0.346608	2.216532
H	3.696249	-1.779414	-1.694491
H	4.843019	-1.665951	-0.379018
H	5.188013	0.254391	1.431018
H	4.321673	1.757472	1.650907
H	4.597741	0.399243	-2.368694
H	4.908611	2.170111	-0.693406
H	-1.276692	-1.536212	-0.871941

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	1.763092
Cl2	C17	1.762804
Cl3	C18	1.765581
Cl4	C18	1.762157
S5	N8	1.684841
S5	C17	1.839053
O6	C13	1.197634
O7	C14	1.191828
N8	C14	1.403015
N8	C13	1.390975
C9	H19	1.093276
C9	C10	1.535332
C9	C11	1.535388
C9	C13	1.514107
C10	H20	1.092939
C10	C12	1.536445
C10	C14	1.515528
C11	C15	1.498743
C11	H22	1.095020
C11	H21	1.089482
C12	H23	1.095116
C12	H24	1.089522
C12	C16	1.499148
C15	C16	1.329409
C15	H25	1.082301
C16	H26	1.082343
C17	C18	1.537915
C18	H27	1.087469

Total SCF energy

	Value	Units
Total Energy	-2830.78013420	Eh
Nuclear Repulsion	2180.80607895	Eh
Electronic Energy	-5011.58621315	Eh
One Electron Energy	-8240.64602336	Eh
Two Electron Energy	3229.05981021	Eh
Potential Energy	-5655.90463150	Eh
Kinetic Energy	2825.12449730	Eh
Virial Ratio	2.00200191
Dispersion correction	-0.015821174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.68629	-41.89192	1.79437
y	-1.09812	0.45467	-0.64345
z	-0.49559	0.76928	0.27369
μ [Debye]			4.89500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.7801342	Eh
Final Single Point Energy	-2830.79595537
Nuclear Repulsion	2180.80607895	Eh
Dispersion correction	-0.015821174	Eh

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