imibenconazole_cis_CONF136_gas

Title:	imibenconazole_cis_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437049
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF136_gas
Cl	-2.399637	-0.403760	-3.156104
Cl	3.553176	1.828688	3.218983
Cl	-2.998946	4.604646	-1.327373
S	0.544459	-3.018750	-0.715062
N	-1.691579	-2.342811	1.223023
N	-0.074562	-0.519717	-1.226344
N	-1.958582	-3.612734	1.537674
N	-1.042308	-2.545687	3.284210
C	-1.853305	-1.850910	-0.118796
C	2.151526	-2.223040	-0.997029
C	-0.499020	-1.610274	-0.757488
C	2.506209	-1.222282	0.066234
C	2.397814	-1.532263	1.418143
C	2.950114	0.045033	-0.290613
C	-0.816703	0.653468	-1.235531
C	2.717716	-0.600544	2.392205
C	3.285301	0.985298	0.671261
C	-1.133579	-1.721591	2.273697
C	-1.889927	0.865792	-2.102398
C	-0.432108	1.705143	-0.403899
C	3.161523	0.656745	2.011539
C	-2.559617	2.078618	-2.140159
C	-1.100382	2.914904	-0.417900
C	-2.162672	3.096468	-1.290840
C	-1.560157	-3.688149	2.783379
H	-2.437185	-0.930186	-0.110619
H	-2.414111	-2.598271	-0.679131
H	2.159672	-1.766533	-1.985797
H	2.859228	-3.055148	-1.010403
H	2.034966	-2.505425	1.725255
H	3.019929	0.313782	-1.336958
H	2.618725	-0.852151	3.439081
H	3.627744	1.968541	0.379191
H	-0.814860	-0.689889	2.252491
H	0.415003	1.557808	0.254171
H	-3.385740	2.219824	-2.822597
H	-0.792957	3.713861	0.242080
H	-1.650144	-4.598298	3.354894

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	C19	1.726807
Cl2	C21	1.727647
Cl3	C24	1.724903
S4	C11	1.753412
S4	C10	1.815303
N5	N7	1.335290
N5	C9	1.438263
N5	C18	1.342086
N6	C11	1.260676
N6	C15	1.388244
N7	C25	1.310042
N8	C18	1.307135
N8	C25	1.350636
C9	C11	1.516549
C9	H26	1.090282
C9	H27	1.089508
C10	C12	1.502613
C10	H28	1.089095
C10	H29	1.092440
C12	C13	1.391221
C12	C14	1.389417
C13	H30	1.083061
C13	C16	1.385364
C14	H31	1.082561
C14	C17	1.386236
C15	C19	1.395833
C15	C20	1.394828
C16	H32	1.081228
C16	C21	1.386595
C17	H33	1.081360
C17	C21	1.385501
C18	H34	1.080019
C19	C22	1.385950
C20	H35	1.082756
C20	C23	1.382139
C22	H36	1.080805
C22	C24	1.383809
C23	C24	1.386885
C23	H37	1.080933
C25	H38	1.078470

Total SCF energy

	Value	Units
Total Energy	-2653.51045262	Eh
Nuclear Repulsion	2759.66404269	Eh
Electronic Energy	-5413.17449531	Eh
One Electron Energy	-9134.29280675	Eh
Two Electron Energy	3721.11831144	Eh
Potential Energy	-5300.73807660	Eh
Kinetic Energy	2647.22762398	Eh
Virial Ratio	2.00237336
Dispersion correction	-0.024821442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.29190	-7.98370	0.30821
y	-14.15601	14.19994	0.04394
z	4.70513	-5.49722	-0.79208
μ [Debye]			2.16324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51045262	Eh
Final Single Point Energy	-2653.53527406
Nuclear Repulsion	2759.66404269	Eh
Dispersion correction	-0.024821442	Eh

Report data

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