captafol_trans_CONF8_gas

Title:	captafol_trans_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400435
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_gas
Cl	1.028136	-0.418643	-1.863212
Cl	3.143859	1.196289	-0.698497
Cl	3.296889	-2.043149	-0.337776
Cl	2.820803	-0.457519	2.032223
S	0.578354	1.319135	0.496874
O	-0.916552	-1.038087	1.732072
O	-1.515532	2.077248	-1.537417
N	-0.920734	0.628634	0.151963
C	-2.877867	-0.657907	0.344268
C	-3.034660	0.310622	-0.834989
C	-3.923903	-0.458267	1.452254
C	-4.292980	1.194251	-0.781001
C	-1.478396	-0.433855	0.864694
C	-1.770780	1.140643	-0.846360
C	-5.285951	-0.347537	0.835867
C	-5.456743	0.426311	-0.229927
C	1.734580	0.189967	-0.366844
C	2.139844	-1.009570	0.506356
H	-2.945965	-1.693556	0.004805
H	-3.054959	-0.252850	-1.771555
H	-3.698917	0.454469	2.016358
H	-3.861731	-1.279767	2.164059
H	-4.501016	1.593114	-1.772178
H	-4.105130	2.064207	-0.142323
H	-6.111485	-0.894968	1.271974
H	-6.428631	0.535048	-0.693779
H	1.255428	-1.600522	0.732597

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	1.763118
Cl2	C17	1.763163
Cl3	C18	1.766238
Cl4	C18	1.759754
S5	C17	1.832454
S5	N8	1.686126
O6	C13	1.197126
O7	C14	1.191612
N8	C14	1.407615
N8	C13	1.395656
C9	C13	1.509822
C9	C10	1.534040
C9	H19	1.091990
C9	C11	1.536776
C10	C12	1.538533
C10	H20	1.093192
C10	C14	1.512103
C11	H22	1.088758
C11	C15	1.499123
C11	H21	1.096321
C12	C16	1.499253
C12	H23	1.088486
C12	H24	1.095455
C15	H25	1.082301
C15	C16	1.328129
C16	H26	1.082381
C17	C18	1.538053
C18	H27	1.087475

Total SCF energy

	Value	Units
Total Energy	-2830.77830145	Eh
Nuclear Repulsion	2158.00356815	Eh
Electronic Energy	-4988.78186960	Eh
One Electron Energy	-8194.92762203	Eh
Two Electron Energy	3206.14575242	Eh
Potential Energy	-5655.90175265	Eh
Kinetic Energy	2825.12345119	Eh
Virial Ratio	2.00200163
Dispersion correction	-0.015454706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.31106	43.47313	-1.83793
y	1.19831	-1.63991	-0.44160
z	2.81973	-2.89485	-0.07512
μ [Debye]			4.80839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2830.77830145	Eh
Final Single Point Energy	-2830.79375616
Nuclear Repulsion	2158.00356815	Eh
Dispersion correction	-0.015454706	Eh

Report data

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