imibenconazole_cis_CONF35_gas

Title:	imibenconazole_cis_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437022
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_CONF35_gas
Cl	-2.256706	-0.893966	-2.445462
Cl	4.992860	2.794023	1.111134
Cl	-3.581479	3.642565	0.104070
S	1.486298	-3.046332	0.036986
N	-2.025561	-1.925590	1.275929
N	0.066869	-0.936138	-0.605524
N	-2.702057	-2.717941	0.440434
N	-4.062390	-1.180978	1.343204
C	-0.620654	-2.124049	1.477070
C	2.540811	-2.192280	-1.174797
C	0.201241	-1.874852	0.222320
C	3.159629	-0.945820	-0.616536
C	2.825918	0.305101	-1.121085
C	4.075086	-1.019126	0.429324
C	-0.812627	0.121070	-0.413023
C	3.387768	1.459933	-0.597242
C	4.645384	0.123423	0.962570
C	-2.854300	-1.011323	1.807113
C	-1.933174	0.277584	-1.228657
C	-0.539668	1.110334	0.529094
C	4.293652	1.361584	0.445102
C	-2.792504	1.349618	-1.064467
C	-1.381139	2.197316	0.692358
C	-2.513329	2.302749	-0.098603
C	-3.916922	-2.235344	0.510675
H	-0.451644	-3.141333	1.834702
H	-0.280461	-1.448032	2.263652
H	1.949294	-1.989955	-2.066433
H	3.299913	-2.931427	-1.437636
H	2.109920	0.384627	-1.927869
H	4.342874	-1.983788	0.843642
H	3.117136	2.427550	-0.996399
H	5.357632	0.054475	1.773057
H	-2.532345	-0.251212	2.502213
H	0.363183	1.032455	1.122169
H	-3.672511	1.436734	-1.685382
H	-1.152863	2.958116	1.425646
H	-4.729626	-2.655847	-0.059808

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	1.719830
Cl2	C21	1.727533
Cl3	C24	1.725436
S4	C11	1.748738
S4	C10	1.819291
N5	C9	1.433041
N5	C18	1.343447
N5	N7	1.335484
N6	C11	1.258795
N6	C15	1.388618
N7	C25	1.309095
N8	C18	1.305173
N8	C25	1.351278
C9	H27	1.091532
C9	H26	1.091481
C9	C11	1.520529
C10	C12	1.499418
C10	H28	1.088964
C10	H29	1.091631
C12	C14	1.391854
C12	C13	1.389509
C13	H30	1.081609
C13	C16	1.386984
C14	H31	1.083486
C14	C17	1.383839
C15	C19	1.394769
C15	C20	1.393102
C16	C21	1.384478
C16	H32	1.081134
C17	H33	1.081175
C17	C21	1.387275
C18	H34	1.079161
C19	C22	1.383714
C20	C23	1.384290
C20	H35	1.083025
C22	C24	1.385385
C22	H36	1.080526
C23	C24	1.385132
C23	H37	1.081036
C25	H38	1.078314

Total SCF energy

	Value	Units
Total Energy	-2653.50896041	Eh
Nuclear Repulsion	2775.62176986	Eh
Electronic Energy	-5429.13073028	Eh
One Electron Energy	-9166.85226024	Eh
Two Electron Energy	3737.72152997	Eh
Potential Energy	-5300.74525641	Eh
Kinetic Energy	2647.23629599	Eh
Virial Ratio	2.00236951
Dispersion correction	-0.025638050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.35520	-7.08729	1.26791
y	-12.88938	12.32915	-0.56023
z	4.93991	-4.38799	0.55192
μ [Debye]			3.79237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.50896041	Eh
Final Single Point Energy	-2653.53459846
Nuclear Repulsion	2775.62176986	Eh
Dispersion correction	-0.025638050	Eh

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