difenoconazole_RR_CONF59_gas

Title:	difenoconazole_RR_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210226
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF59_gas
Cl	0.956728	0.165118	-2.393958
Cl	-6.843278	-1.524063	-1.894513
O	3.944017	-0.485226	0.927586
O	3.459859	-0.905960	-1.207079
O	-2.289656	-0.073383	1.484285
N	3.054375	2.382357	0.285035
N	3.535860	2.604529	1.510437
N	1.732326	3.885058	1.132184
C	3.161772	-0.050727	-0.147091
C	4.312041	-1.842956	0.721123
C	3.595297	1.362482	-0.567206
C	3.672413	-2.171044	-0.631656
C	1.681913	-0.087089	0.231645
C	3.848134	-2.733282	1.853033
C	0.648047	-0.006518	-0.696093
C	1.314577	-0.127223	1.575254
C	-0.687157	-0.012376	-0.319468
C	-0.005254	-0.135991	1.980007
C	-1.012453	-0.088938	1.026673
C	1.971393	3.147206	0.079950
C	2.716305	3.513780	1.978616
C	-3.320293	-0.421375	0.658096
C	-4.346267	0.489949	0.470104
C	-3.376642	-1.675129	0.063646
C	-5.438768	0.148301	-0.311692
C	-4.461679	-2.012899	-0.726710
C	-5.488722	-1.099206	-0.911400
H	5.404557	-1.884380	0.649724
H	3.248308	1.552506	-1.581923
H	4.683070	1.423952	-0.557960
H	4.319973	-2.752014	-1.288100
H	2.727793	-2.716413	-0.504295
H	4.165483	-3.762301	1.675660
H	2.761348	-2.725969	1.945339
H	4.276044	-2.417413	2.803793
H	2.091085	-0.146940	2.326114
H	-1.453622	0.057665	-1.079005
H	-0.259774	-0.167967	3.030632
H	1.404189	3.129083	-0.838536
H	2.835885	3.931129	2.966122
H	-4.294034	1.462460	0.941128
H	-2.578866	-2.390351	0.217554
H	-6.243646	0.855032	-0.457786
H	-4.510499	-2.987437	-1.192006

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	C15	1.734211
Cl2	C27	1.726800
O3	C10	1.421794
O3	C9	1.398437
O4	C12	1.405962
O4	C9	1.394222
O5	C22	1.365979
O5	C19	1.356797
N6	C11	1.434941
N6	C20	1.341605
N6	N7	1.335215
N7	C21	1.310572
N8	C21	1.350003
N8	C20	1.307201
C9	C11	1.536750
C9	C13	1.527988
C10	C12	1.531919
C10	C14	1.512981
C10	H28	1.095630
C11	H30	1.089548
C11	H29	1.089110
C12	H32	1.098160
C12	H31	1.089853
C13	C16	1.393496
C13	C15	1.391427
C14	H33	1.091353
C14	H34	1.090723
C14	H35	1.089415
C15	C17	1.387318
C16	C18	1.380527
C16	H36	1.080344
C17	C19	1.387002
C17	H37	1.081328
C18	C19	1.387627
C18	H38	1.081488
C20	H39	1.079660
C21	H40	1.078725
C22	C24	1.388685
C22	C23	1.385090
C23	C25	1.386177
C23	H41	1.081836
C24	C26	1.384217
C24	H42	1.082440
C25	C27	1.385070
C25	H43	1.081037
C26	C27	1.386998
C26	H44	1.081022

Total SCF energy

	Value	Units
Total Energy	-2044.66659790	Eh
Nuclear Repulsion	2780.46820898	Eh
Electronic Energy	-4825.13480688	Eh
One Electron Energy	-8331.24502494	Eh
Two Electron Energy	3506.11021806	Eh
Potential Energy	-4083.38917661	Eh
Kinetic Energy	2038.72257871	Eh
Virial Ratio	2.00291556
Dispersion correction	-0.025959241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.65362	-25.29058	0.36303
y	-7.01200	5.57507	-1.43693
z	14.50415	-14.62533	-0.12117
μ [Debye]			3.77971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6665979	Eh
Final Single Point Energy	-2044.69255714
Nuclear Repulsion	2780.46820898	Eh
Dispersion correction	-0.025959241	Eh

Report data

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