imibenconazole_cis_CONF7_gas

Title:	imibenconazole_cis_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208853
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF7_gas
Cl	-1.327766	-0.299312	3.547162
Cl	3.912664	1.479808	-3.952546
Cl	-3.936841	3.505511	0.806798
S	1.707772	-2.757700	1.076570
N	-1.870583	-1.957165	-0.138544
N	0.400518	-0.485561	1.076822
N	-1.490529	-1.838948	-1.412859
N	-3.542409	-0.981951	-1.119376
C	-0.987256	-2.538281	0.829895
C	3.024382	-1.510464	1.183026
C	0.292661	-1.736233	0.990973
C	3.235784	-0.764647	-0.101453
C	3.040478	0.609456	-0.164775
C	3.642571	-1.432754	-1.251726
C	-0.663316	0.404523	1.019379
C	3.251222	1.307789	-1.343594
C	3.853276	-0.751377	-2.437818
C	-3.097106	-1.434620	0.021209
C	-1.512409	0.633803	2.101006
C	-0.842588	1.180406	-0.125361
C	3.655461	0.620484	-2.475842
C	-2.515303	1.588407	2.046961
C	-1.850099	2.121574	-0.202830
C	-2.682944	2.323439	0.887356
C	-2.522156	-1.248224	-1.963357
H	-0.756585	-3.563746	0.536744
H	-1.500879	-2.577056	1.792021
H	3.912541	-2.082390	1.458797
H	2.795175	-0.835401	2.006760
H	2.707646	1.144832	0.714503
H	3.786033	-2.506480	-1.230464
H	3.096621	2.377359	-1.380069
H	4.166932	-1.281417	-3.326427
H	-3.608720	-1.405795	0.971244
H	-0.179639	1.018078	-0.964644
H	-3.159345	1.748043	2.900125
H	-1.988327	2.696039	-1.107683
H	-2.544213	-1.005503	-3.014035

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	1.730943
Cl2	C21	1.727786
Cl3	C24	1.725121
S4	C10	1.816698
S4	C11	1.747358
N5	C9	1.433819
N5	C18	1.342733
N5	N7	1.335026
N6	C15	1.388269
N6	C11	1.258246
N7	C25	1.310060
N8	C25	1.350600
N8	C18	1.305426
C9	C11	1.519018
C9	H27	1.091329
C9	H26	1.091204
C10	C12	1.500273
C10	H28	1.091776
C10	H29	1.089396
C12	C14	1.391032
C12	C13	1.389357
C13	C16	1.386253
C13	H30	1.081912
C14	C17	1.384011
C14	H31	1.083476
C15	C20	1.394476
C15	C19	1.394075
C16	C21	1.384840
C16	H32	1.081301
C17	C21	1.386571
C17	H33	1.081179
C18	H34	1.079419
C19	C22	1.385636
C20	C23	1.380897
C20	H35	1.081780
C22	C24	1.383134
C22	H36	1.080816
C23	C24	1.386682
C23	H37	1.080683
C25	H38	1.078575

Total SCF energy

	Value	Units
Total Energy	-2653.51135949	Eh
Nuclear Repulsion	2776.35388469	Eh
Electronic Energy	-5429.86524418	Eh
One Electron Energy	-9168.39554324	Eh
Two Electron Energy	3738.53029906	Eh
Potential Energy	-5300.74106222	Eh
Kinetic Energy	2647.22970273	Eh
Virial Ratio	2.00237292
Dispersion correction	-0.025361263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83317	-7.21816	0.61501
y	-11.92891	10.99500	-0.93391
z	-1.45800	2.36154	0.90354
μ [Debye]			3.65418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51135949	Eh
Final Single Point Energy	-2653.53672075
Nuclear Repulsion	2776.35388469	Eh
Dispersion correction	-0.025361263	Eh

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