DIAFENOCONAZOLE_7

Title:	DIAFENOCONAZOLE_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285647
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_7
Cl	2.075824	-1.837718	2.182080
Cl	-6.698766	1.199311	0.250046
O	4.076481	-0.541788	0.403058
O	3.397070	0.831528	-1.243375
O	-2.062841	-2.304183	-0.690891
N	1.540774	2.113871	0.626770
N	0.325360	1.788568	1.114030
N	0.154359	3.466511	-0.375091
C	3.002854	0.234383	-0.040433
C	5.105977	-0.566377	-0.599329
C	2.716910	1.353983	0.974801
C	4.370254	-0.031167	-1.821489
C	1.731799	-0.608438	-0.244057
C	6.288648	0.272648	-0.166346
C	1.239258	-1.485434	0.723689
C	0.964776	-0.368712	-1.378879
C	-0.010265	-2.073632	0.571596
C	-0.280408	-0.943828	-1.564392
C	-0.719008	-1.765820	-0.560806
C	1.412934	3.111131	-0.262864
C	-0.467049	2.631355	0.488468
C	-3.202452	-1.410168	-0.434090
C	-3.098722	-0.459701	0.553705
C	-4.303013	-1.602229	-1.233336
C	-4.200950	0.353460	0.758537
C	-5.398705	-0.784705	-1.010276
C	-5.341719	0.185815	-0.017631
H	5.397729	-1.608500	-0.731493
H	3.584939	2.009873	0.997630
H	2.565865	0.929510	1.963389
H	4.992265	0.561613	-2.487234
H	3.883502	-0.831606	-2.387470
H	7.105452	0.172266	-0.881961
H	6.015065	1.326854	-0.101258
H	6.646306	-0.054647	0.808550
H	1.347263	0.320135	-2.118612
H	-0.404893	-2.715616	1.348934
H	-0.884431	-0.732400	-2.435447
H	2.253068	3.534876	-0.789902
H	-1.530096	2.656480	0.669570
H	-2.196319	-0.328040	1.136723
H	-4.313585	-2.355898	-2.009048
H	-4.175422	1.117416	1.522775
H	-6.291011	-0.894228	-1.610121
H	-2.157971	-3.153735	-0.237740

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	1.717804
Cl2	C27	1.714760
O3	C10	1.437096
O3	C9	1.397069
O4	C12	1.423217
O4	C9	1.399663
O5	C22	1.471028
O5	C19	1.453494
O5	H45	0.967540
N6	C11	1.442862
N6	N7	1.349250
N6	C20	1.342505
N7	C21	1.315116
N8	C21	1.352541
N8	C20	1.312593
C9	C13	1.538633
C9	C11	1.538170
C10	C12	1.523618
C10	C14	1.513323
C10	H28	1.090232
C11	H29	1.088204
C11	H30	1.086415
C12	H32	1.094516
C12	H31	1.086969
C13	C15	1.395798
C13	C16	1.390544
C14	H34	1.091070
C14	H33	1.090573
C14	H35	1.088790
C15	C17	1.389394
C16	C18	1.384072
C16	H36	1.080746
C17	C19	1.370912
C17	H37	1.082649
C18	C19	1.369389
C18	H38	1.080871
C20	H39	1.078496
C21	H40	1.078656
C22	C23	1.374731
C22	C24	1.373651
C23	C25	1.384953
C23	H41	1.082394
C24	C26	1.385151
C24	H42	1.081600
C25	C27	1.389926
C25	H43	1.080898
C26	C27	1.389425
C26	H44	1.080749

Total SCF energy

	Value	Units
Total Energy	-2044.97857750	Eh
Nuclear Repulsion	2842.07332132	Eh
Electronic Energy	-4887.05189881	Eh
One Electron Energy	-8429.49809246	Eh
Two Electron Energy	3542.44619365	Eh
Potential Energy	-4083.89160842	Eh
Kinetic Energy	2038.91303092	Eh
Virial Ratio	2.00297489
Dispersion correction	-0.027670553	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	27.80940	-28.92033	-1.11094
y	0.79767	-3.84127	-3.04359
z	-10.52696	9.30808	-1.21888
μ [Debye]			8.79892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.9785775	Eh
Final Single Point Energy	-2045.00675457
Nuclear Repulsion	2842.07332132	Eh
Zero point vibrational energy	0.35142841	Eh
Dispersion correction	-0.027670553	Eh


Total enthalpy	-2044.63094184	Eh
Final Gibbs free energy	-2044.70645688	Eh

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