imibenconazole_cis_CONF39_gas

Title:	imibenconazole_cis_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208861
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_CONF39_gas
Cl	-2.263398	-0.905057	-2.439072
Cl	4.986540	2.855423	1.105652
Cl	-3.710273	3.602839	0.093645
S	1.499534	-2.981112	0.035981
N	-2.011576	-1.892534	1.308788
N	0.049853	-0.887664	-0.592904
N	-2.688749	-2.673939	0.463513
N	-4.047869	-1.147496	1.386638
C	-0.603763	-2.083749	1.496196
C	2.527020	-2.119614	-1.194465
C	0.203678	-1.824168	0.233906
C	3.153147	-0.875622	-0.639563
C	2.792287	0.379616	-1.114047
C	4.099065	-0.956134	0.378150
C	-0.851386	0.151487	-0.404753
C	3.354178	1.531789	-0.584676
C	4.670635	0.183675	0.915584
C	-2.839247	-0.983350	1.850804
C	-1.973676	0.277099	-1.223705
C	-0.604004	1.152189	0.532264
C	4.288717	1.426191	0.431291
C	-2.860562	1.327071	-1.065001
C	-1.472968	2.218459	0.688938
C	-2.607113	2.290897	-0.102822
C	-3.902902	-2.190050	0.538975
H	-0.423720	-3.101033	1.848778
H	-0.260565	-1.407817	2.281722
H	1.915242	-1.913280	-2.071350
H	3.281641	-2.855582	-1.477672
H	2.054110	0.464015	-1.899921
H	4.389667	-1.924534	0.767647
H	3.061417	2.502925	-0.958827
H	5.405927	0.109222	1.704644
H	-2.516147	-0.232197	2.555179
H	0.298682	1.099359	1.128342
H	-3.741649	1.388781	-1.687396
H	-1.265499	2.988331	1.418921
H	-4.716346	-2.603010	-0.035954

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	1.720043
Cl2	C21	1.727548
Cl3	C24	1.725327
S4	C10	1.819864
S4	C11	1.748410
N5	C9	1.433047
N5	C18	1.343665
N5	N7	1.335532
N6	C15	1.388333
N6	C11	1.258696
N7	C25	1.309202
N8	C25	1.351468
N8	C18	1.305052
C9	C11	1.520763
C9	H27	1.091659
C9	H26	1.091603
C10	C12	1.499156
C10	H29	1.091471
C10	H28	1.088932
C12	C14	1.391755
C12	C13	1.389596
C13	C16	1.386888
C13	H30	1.081493
C14	C17	1.383724
C14	H31	1.083492
C15	C19	1.394989
C15	C20	1.393055
C16	C21	1.384450
C16	H32	1.081112
C17	C21	1.387172
C17	H33	1.081117
C18	H34	1.079244
C19	C22	1.383544
C20	C23	1.384405
C20	H35	1.083024
C22	C24	1.385274
C22	H36	1.080508
C23	C24	1.385069
C23	H37	1.081028
C25	H38	1.078318

Total SCF energy

	Value	Units
Total Energy	-2653.50894422	Eh
Nuclear Repulsion	2775.57577585	Eh
Electronic Energy	-5429.08472008	Eh
One Electron Energy	-9166.78115129	Eh
Two Electron Energy	3737.69643122	Eh
Potential Energy	-5300.74705386	Eh
Kinetic Energy	2647.23810964	Eh
Virial Ratio	2.00236882
Dispersion correction	-0.025651399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.50473	-7.24378	1.26095
y	-12.59244	12.03884	-0.55359
z	4.91929	-4.36758	0.55171
μ [Debye]			3.77081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.50894422	Eh
Final Single Point Energy	-2653.53459562
Nuclear Repulsion	2775.57577585	Eh
Dispersion correction	-0.025651399	Eh

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