imibenconazole_cis_CONF8_gas

Title:	imibenconazole_cis_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208852
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_CONF8_gas
Cl	-1.374906	-0.663626	3.438124
Cl	4.110992	1.946117	-3.660779
Cl	-3.993821	3.412427	1.131849
S	1.680108	-2.826265	0.758509
N	-1.927040	-1.929372	-0.359639
N	0.350844	-0.576223	0.964311
N	-1.585342	-1.654537	-1.620737
N	-3.631907	-0.856508	-1.166409
C	-1.011770	-2.611627	0.507091
C	2.980093	-1.593563	1.060336
C	0.255995	-1.812798	0.754010
C	3.247805	-0.711256	-0.122764
C	3.737350	-1.245152	-1.310022
C	3.027226	0.658566	-0.050871
C	-0.716413	0.310436	1.000434
C	4.005299	-0.436481	-2.400826
C	3.294188	1.483206	-1.132587
C	-3.150843	-1.440361	-0.102621
C	-1.561462	0.423171	2.103644
C	-0.901770	1.202786	-0.054893
C	3.781389	0.928337	-2.303964
C	-2.564878	1.376931	2.155763
C	-1.910555	2.145634	-0.027832
C	-2.738132	2.230574	1.081282
C	-2.635511	-1.009997	-2.065428
H	-0.767270	-3.584436	0.077237
H	-1.503593	-2.787913	1.465491
H	3.858739	-2.188985	1.315890
H	2.705113	-1.013226	1.940399
H	3.903455	-2.312454	-1.394189
H	2.631277	1.090352	0.858553
H	4.384021	-0.862152	-3.319539
H	3.120043	2.548099	-1.064124
H	-3.634033	-1.531069	0.858319
H	-0.242497	1.131054	-0.909412
H	-3.205935	1.443915	3.023337
H	-2.053164	2.812160	-0.866446
H	-2.690416	-0.642360	-3.077910

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	1.731117
Cl2	C21	1.727849
Cl3	C24	1.725134
S4	C10	1.816759
S4	C11	1.747923
N5	C9	1.433322
N5	C18	1.342715
N5	N7	1.335163
N6	C15	1.387987
N6	C11	1.257911
N7	C25	1.309976
N8	C25	1.350777
N8	C18	1.305355
C9	C11	1.518659
C9	H27	1.091557
C9	H26	1.091289
C10	C12	1.499954
C10	H28	1.091721
C10	H29	1.089457
C12	C13	1.390784
C12	C14	1.389329
C13	C16	1.384052
C13	H30	1.083424
C14	C17	1.386149
C14	H31	1.081789
C15	C20	1.394403
C15	C19	1.394234
C16	C21	1.386451
C16	H32	1.081046
C17	C21	1.384691
C17	H33	1.081208
C18	H34	1.079401
C19	C22	1.385359
C20	C23	1.381065
C20	H35	1.081660
C22	C24	1.383197
C22	H36	1.080799
C23	C24	1.386446
C23	H37	1.080679
C25	H38	1.078560

Total SCF energy

	Value	Units
Total Energy	-2653.51153176	Eh
Nuclear Repulsion	2770.88058627	Eh
Electronic Energy	-5424.39211803	Eh
One Electron Energy	-9157.43806070	Eh
Two Electron Energy	3733.04594267	Eh
Potential Energy	-5300.74374702	Eh
Kinetic Energy	2647.23221526	Eh
Virial Ratio	2.00237203
Dispersion correction	-0.025257569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57854	-6.96740	0.61114
y	-11.74821	10.71251	-1.03570
z	-2.55591	3.35512	0.79921
μ [Debye]			3.67015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51153176	Eh
Final Single Point Energy	-2653.53678933
Nuclear Repulsion	2770.88058627	Eh
Dispersion correction	-0.025257569	Eh

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