imibenconazole_cis_CONF38_gas

Title:	imibenconazole_cis_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208862
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_CONF38_gas
Cl	-1.875186	0.726209	3.120338
Cl	4.869877	0.796520	-3.772742
Cl	-4.817353	2.818256	-0.847738
S	1.738732	-1.739176	1.881638
N	-1.773668	-2.109398	0.249559
N	0.098727	0.081861	0.934725
N	-1.325778	-2.338857	-0.987010
N	-3.513511	-1.844723	-1.019699
C	-0.880731	-2.169451	1.368791
C	2.796698	-0.265710	1.764725
C	0.211875	-1.116022	1.304549
C	3.292706	-0.004070	0.374411
C	4.232309	-0.850530	-0.206310
C	2.845716	1.091957	-0.353600
C	-1.090917	0.673388	0.529886
C	4.720950	-0.613297	-1.478695
C	3.327503	1.345043	-1.629105
C	-3.082316	-1.810919	0.211826
C	-2.071212	1.075934	1.436383
C	-1.287113	0.977567	-0.816338
C	4.263615	0.489297	-2.184450
C	-3.214196	1.740701	1.023483
C	-2.430208	1.622149	-1.247243
C	-3.390659	2.003132	-0.322937
C	-2.401450	-2.167680	-1.714941
H	-0.438531	-3.165708	1.421676
H	-1.456485	-2.016001	2.283215
H	3.624991	-0.472893	2.444446
H	2.240346	0.581401	2.164239
H	4.589534	-1.715551	0.339934
H	2.108561	1.756542	0.076466
H	5.452805	-1.276604	-1.918509
H	2.975912	2.203072	-2.185262
H	-3.661175	-1.577558	1.092503
H	-0.526966	0.680720	-1.526181
H	-3.958644	2.041323	1.746946
H	-2.574930	1.826909	-2.298356
H	-2.387612	-2.287280	-2.786760

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	1.731022
Cl2	C21	1.727603
Cl3	C24	1.724906
S4	C10	1.817708
S4	C11	1.747182
N5	C9	1.433047
N5	C18	1.342786
N5	N7	1.335050
N6	C15	1.388903
N6	C11	1.258768
N7	C25	1.310059
N8	C25	1.350682
N8	C18	1.305268
C9	C11	1.519088
C9	H27	1.091426
C9	H26	1.091268
C10	C12	1.499151
C10	H28	1.091336
C10	H29	1.089374
C12	C13	1.391612
C12	C14	1.389631
C13	C16	1.383479
C13	H30	1.083630
C14	C17	1.386753
C14	H31	1.081678
C15	C19	1.394546
C15	C20	1.394036
C16	C21	1.386708
C16	H32	1.081214
C17	C21	1.384563
C17	H33	1.081268
C18	H34	1.079411
C19	C22	1.385213
C20	C23	1.381243
C20	H35	1.081582
C22	C24	1.383060
C22	H36	1.080729
C23	C24	1.386346
C23	H37	1.080606
C25	H38	1.078560

Total SCF energy

	Value	Units
Total Energy	-2653.51177167	Eh
Nuclear Repulsion	2744.45586220	Eh
Electronic Energy	-5397.96763388	Eh
One Electron Energy	-9104.50921644	Eh
Two Electron Energy	3706.54158257	Eh
Potential Energy	-5300.73913595	Eh
Kinetic Energy	2647.22736428	Eh
Virial Ratio	2.00237396
Dispersion correction	-0.024718150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.45180	-7.89987	0.55193
y	-9.65435	9.23520	-0.41916
z	3.28763	-2.08153	1.20609
μ [Debye]			3.53574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51177167	Eh
Final Single Point Energy	-2653.53648982
Nuclear Repulsion	2744.4558622	Eh
Dispersion correction	-0.024718150	Eh

Report data

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