diniconazole_Z_CONF5_water

Title:	diniconazole_Z_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438153
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF5_water
Cl	-1.127387	2.476341	-1.217996
Cl	-5.403254	-0.569676	-0.159301
O	2.824964	1.387341	1.929909
N	1.263304	-1.422651	0.231886
N	1.792935	-2.446743	0.915096
N	0.739442	-3.188127	-0.921464
C	3.651144	0.812470	-0.242722
C	2.833574	0.344288	0.987512
C	3.688369	-0.288914	-1.304321
C	5.085640	1.085744	0.218209
C	3.066000	2.081774	-0.859906
C	1.417781	-0.082901	0.655364
C	0.369102	0.735737	0.720613
C	-1.035733	0.381505	0.486526
C	0.642730	-1.885904	-0.860420
C	-1.830954	1.145443	-0.366527
C	-1.643056	-0.694083	1.134819
C	1.449068	-3.476536	0.188858
C	-3.170939	0.866695	-0.577504
C	-2.978440	-0.999044	0.942149
C	-3.731734	-0.210906	0.086182
H	3.349473	-0.535966	1.395725
H	4.412953	-0.028733	-2.077748
H	3.989818	-1.254090	-0.890547
H	2.730461	-0.418974	-1.809318
H	5.527923	0.205660	0.690958
H	5.143039	1.911361	0.927005
H	5.712051	1.346189	-0.636810
H	2.039064	1.939732	-1.201321
H	3.655286	2.374321	-1.731230
H	3.075574	2.922901	-0.166323
H	0.571091	1.770437	0.970415
H	2.423167	1.059598	2.741810
H	0.159260	-1.246659	-1.582095
H	-1.064550	-1.296592	1.822483
H	1.721482	-4.481244	0.470290
H	-3.761013	1.476512	-1.247066
H	-3.425590	-1.834108	1.462579

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	C16	1.729536
Cl2	C21	1.727124
O3	H33	0.963348
O3	C8	1.405755
N4	C15	1.338973
N4	C12	1.413551
N4	N5	1.340168
N5	C18	1.306193
N6	C18	1.348912
N6	C15	1.307235
C7	C8	1.549545
C7	C9	1.530172
C7	C11	1.527888
C7	C10	1.531311
C8	H22	1.098925
C8	C12	1.515679
C9	H24	1.092541
C9	H25	1.090654
C9	H23	1.091286
C10	H27	1.089647
C10	H28	1.091458
C10	H26	1.092545
C11	H31	1.090249
C11	H30	1.091809
C11	H29	1.091484
C12	C13	1.331973
C13	H32	1.083423
C13	C14	1.467596
C14	C16	1.394158
C14	C17	1.394996
C15	H34	1.078514
C16	C19	1.384836
C17	H35	1.081928
C17	C20	1.383247
C18	H36	1.078356
C19	C21	1.384267
C19	H37	1.080915
C20	H38	1.080797
C20	C21	1.386107

Solvation input


CPCM Dielectric	-0.02558592Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1741.79170705	Eh
Nuclear Repulsion	1977.96657925	Eh
Electronic Energy	-3719.75828629	Eh
One Electron Energy	-6317.86620201	Eh
Two Electron Energy	2598.10791572	Eh
Potential Energy	-3478.70712536	Eh
Kinetic Energy	1736.91541831	Eh
Virial Ratio	2.00280744
Dispersion correction	-0.022677001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.95934	-42.78680	0.17253
y	1.39017	-1.05265	0.33752
z	1.11702	-0.49122	0.62580
μ [Debye]			1.85971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.79170705	Eh
Final Single Point Energy	-1741.81438405
CPCM Dielectric	-0.02558592	Eh
Nuclear Repulsion	1977.96657925	Eh
Dispersion correction	-0.022677001	Eh

Report data

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