imibenconazole_cis_CONF15_gas

Title:	imibenconazole_cis_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437042
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_CONF15_gas
Cl	-1.443977	-0.552822	3.408778
Cl	4.321515	1.896741	-3.616074
Cl	-4.141717	3.374454	0.940489
S	1.692603	-2.727834	0.859536
N	-1.929273	-1.969470	-0.332352
N	0.304360	-0.504246	0.951064
N	-1.593803	-1.726518	-1.601410
N	-3.667587	-0.984484	-1.178316
C	-0.996543	-2.593913	0.558393
C	2.954629	-1.460520	1.175209
C	0.244655	-1.750201	0.788777
C	3.276482	-0.624681	-0.027876
C	3.875437	-1.193859	-1.146826
C	3.002476	0.737356	-0.041088
C	-0.786763	0.353914	0.945366
C	4.199102	-0.427266	-2.252677
C	3.323306	1.519994	-1.139357
C	-3.170366	-1.515124	-0.094546
C	-1.645854	0.481953	2.036038
C	-0.983441	1.205264	-0.141247
C	3.920220	0.930870	-2.241071
C	-2.673680	1.410786	2.046158
C	-2.015442	2.122930	-0.155435
C	-2.856870	2.223488	0.941972
C	-2.664812	-1.135443	-2.070109
H	-0.718683	-3.570943	0.159833
H	-1.487880	-2.757128	1.519176
H	3.826979	-2.028024	1.504865
H	2.621755	-0.848005	2.012464
H	4.087453	-2.256252	-1.164122
H	2.523662	1.195455	0.813812
H	4.664670	-0.880296	-3.116781
H	3.107522	2.579455	-1.136900
H	-3.652981	-1.591204	0.867887
H	-0.313271	1.121969	-0.986159
H	-3.325572	1.489850	2.904609
H	-2.165395	2.758747	-1.016369
H	-2.729036	-0.804822	-3.094652

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	1.730875
Cl2	C21	1.727593
Cl3	C24	1.724980
S4	C11	1.748521
S4	C10	1.816162
N5	C18	1.342868
N5	C9	1.432948
N5	N7	1.334943
N6	C11	1.257897
N6	C15	1.388172
N7	C25	1.310003
N8	C25	1.350423
N8	C18	1.305130
C9	H26	1.091166
C9	H27	1.091401
C9	C11	1.518387
C10	H28	1.091663
C10	H29	1.089484
C10	C12	1.499877
C12	C13	1.390956
C12	C14	1.389388
C13	H30	1.083480
C13	C16	1.383955
C14	H31	1.081652
C14	C17	1.386236
C15	C19	1.394273
C15	C20	1.394348
C16	C21	1.386522
C16	H32	1.081048
C17	H33	1.081215
C17	C21	1.384611
C18	H34	1.079344
C19	C22	1.385373
C20	C23	1.381064
C20	H35	1.081639
C22	C24	1.383210
C22	H36	1.080811
C23	C24	1.386512
C23	H37	1.080720
C25	H38	1.078482

Total SCF energy

	Value	Units
Total Energy	-2653.51176444	Eh
Nuclear Repulsion	2762.31621021	Eh
Electronic Energy	-5415.82797465	Eh
One Electron Energy	-9140.28355101	Eh
Two Electron Energy	3724.45557636	Eh
Potential Energy	-5300.74543555	Eh
Kinetic Energy	2647.23367111	Eh
Virial Ratio	2.00237157
Dispersion correction	-0.025062718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.57987	-6.97616	0.60371
y	-11.62722	10.64201	-0.98522
z	-1.96000	2.81031	0.85030
μ [Debye]			3.64651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51176444	Eh
Final Single Point Energy	-2653.53682716
Nuclear Repulsion	2762.31621021	Eh
Dispersion correction	-0.025062718	Eh

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