DIAFENOCONAZOLE_4

Title:	DIAFENOCONAZOLE_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285650
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H18Cl2N3O3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
DIAFENOCONAZOLE_4
Cl	2.543879	-0.736439	2.686291
Cl	-7.239552	-0.111730	-1.386420
O	3.635500	-1.491955	-0.116279
O	2.835856	-0.296160	-1.838996
O	-2.324598	-0.301876	1.801205
N	3.086852	2.096077	-0.284895
N	2.637303	2.907235	0.697551
N	2.091623	3.688812	-1.266773
C	2.907921	-0.351767	-0.421564
C	3.281515	-2.462600	-1.106063
C	3.761040	0.840085	0.033683
C	3.173344	-1.590023	-2.353386
C	1.502255	-0.339097	0.178847
C	4.323601	-3.548191	-1.152346
C	1.257813	-0.499758	1.548639
C	0.395252	-0.156712	-0.640911
C	-0.023297	-0.485112	2.058680
C	-0.901338	-0.136324	-0.153658
C	-1.110125	-0.305958	1.208200
C	2.759876	2.552588	-1.471767
C	2.034120	3.875069	0.084514
C	-3.463076	-0.255694	1.011576
C	-4.127517	0.947483	0.863656
C	-3.951085	-1.418973	0.442708
C	-5.297595	0.993067	0.122555
C	-5.118159	-1.374444	-0.301159
C	-5.782766	-0.167400	-0.459582
H	2.299806	-2.876802	-0.852357
H	4.718691	0.806359	-0.480081
H	3.910870	0.833092	1.108156
H	4.125953	-1.524027	-2.882360
H	2.393817	-1.918903	-3.039539
H	4.074068	-4.274066	-1.926465
H	5.306212	-3.128962	-1.368728
H	4.368701	-4.071419	-0.199023
H	0.555520	-0.043903	-1.704269
H	-0.195544	-0.619534	3.117121
H	-1.735560	-0.003868	-0.827619
H	2.975456	2.072918	-2.411807
H	1.555730	4.712314	0.564154
H	-3.736269	1.837105	1.339034
H	-3.424291	-2.352696	0.589918
H	-5.836685	1.922481	0.002034
H	-5.518532	-2.273061	-0.749593
H	1.706627	4.285906	-1.981346

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.733273
Cl2	C27	1.727528
O3	C10	1.430779
O3	C9	1.386578
O4	C12	1.432682
O4	C9	1.420352
O5	C22	1.386282
O5	C19	1.351524
N6	C11	1.460663
N6	N7	1.351026
N6	C20	1.313004
N7	C21	1.294738
N8	C21	1.365275
N8	C20	1.334013
N8	H45	1.007650
C9	C11	1.534788
C9	C13	1.528578
C10	C12	1.526075
C10	C14	1.505521
C10	H28	1.095300
C11	H29	1.087284
C11	H30	1.084892
C12	H31	1.091619
C12	H32	1.089326
C13	C15	1.400676
C13	C16	1.389505
C14	H33	1.090147
C14	H34	1.089999
C14	H35	1.088405
C15	C17	1.378985
C16	C18	1.385271
C16	H36	1.081269
C17	C19	1.391620
C17	H37	1.080757
C18	C19	1.388173
C18	H38	1.080599
C20	H39	1.077141
C21	H40	1.076982
C22	C24	1.383829
C22	C23	1.382388
C23	C25	1.385782
C23	H41	1.081890
C24	C26	1.384696
C24	H42	1.082137
C25	C27	1.385986
C25	H43	1.081182
C26	C27	1.386995
C26	H44	1.081159

Total SCF energy

	Value	Units
Total Energy	-2045.05100583	Eh
Nuclear Repulsion	2769.45770783	Eh
Electronic Energy	-4814.50871366	Eh
One Electron Energy	-8286.11494919	Eh
Two Electron Energy	3471.60623553	Eh
Potential Energy	-4084.01940492	Eh
Kinetic Energy	2038.96839909	Eh
Virial Ratio	2.00298318
Dispersion correction	-0.025033701	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.76193	-19.97813	3.78380
y	-5.22508	8.74199	3.51691
z	-13.21303	10.54696	-2.66606
μ [Debye]			14.77607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05100583	Eh
Final Single Point Energy	-2045.07616862
Nuclear Repulsion	2769.45770783	Eh
Zero point vibrational energy	0.35290832	Eh
Dispersion correction	-0.025033701	Eh


Total enthalpy	-2044.69903367	Eh
Final Gibbs free energy	-2044.77439201	Eh

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