difenoconazole_RR_CONF79_gas

Title:	difenoconazole_RR_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466245
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF79_gas
Cl	0.790080	-1.578192	-1.754117
Cl	-6.659911	-2.388153	0.181820
O	3.113730	0.250593	-2.275012
O	3.826691	1.550884	-0.596197
O	-2.274258	1.409669	0.953887
N	3.468134	-0.634767	1.239748
N	4.020844	0.365517	1.935090
N	2.850452	-0.826056	3.330375
C	3.001503	0.460164	-0.913658
C	3.759704	1.365800	-2.896883
C	3.609714	-0.763720	-0.200672
C	3.868987	2.374205	-1.757061
C	1.566939	0.697591	-0.462975
C	2.966251	1.853909	-4.085194
C	0.524381	-0.170696	-0.781761
C	1.247298	1.792332	0.341296
C	-0.769256	0.028969	-0.326813
C	-0.032556	2.019970	0.802506
C	-1.052797	1.132185	0.470768
C	2.759890	-1.335567	2.113664
C	3.625915	0.229493	3.195908
C	-3.298279	0.506422	0.762000
C	-4.165583	0.676068	-0.302992
C	-3.460316	-0.538946	1.655885
C	-5.210387	-0.217318	-0.479859
C	-4.503365	-1.432815	1.478468
C	-5.369816	-1.271982	0.406759
H	4.755706	1.044170	-3.219817
H	4.666442	-0.871278	-0.450404
H	3.091382	-1.675560	-0.487471
H	4.804987	2.930163	-1.755897
H	3.033486	3.082531	-1.759646
H	2.873591	1.075376	-4.840342
H	3.470128	2.702077	-4.549683
H	1.964884	2.168774	-3.790870
H	2.017465	2.503015	0.608410
H	-1.543654	-0.672198	-0.606206
H	-0.253282	2.883613	1.415050
H	2.195149	-2.210704	1.830628
H	3.922517	0.907462	3.981329
H	-4.036831	1.506167	-0.985105
H	-2.787278	-0.649025	2.496333
H	-5.897907	-0.091510	-1.304474
H	-4.645264	-2.248302	2.173735
H	4.523124	1.105168	1.453725

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	1.731218
Cl2	C27	1.720692
O3	C9	1.381955
O3	C10	1.430976
O4	C12	1.423816
O4	C9	1.404061
O5	C19	1.342523
O5	C22	1.378874
N6	N7	1.337743
N6	C20	1.325315
N6	C11	1.453094
N7	C21	1.328207
N7	H45	1.015422
N8	C21	1.316665
N8	C20	1.322191
C9	C11	1.541480
C9	C13	1.522321
C10	H28	1.095332
C10	C14	1.509934
C10	C12	1.525784
C11	H29	1.091150
C11	H30	1.087370
C12	H32	1.095351
C12	H31	1.088663
C13	C16	1.395521
C13	C15	1.393727
C14	H34	1.090427
C14	H33	1.088553
C14	H35	1.090185
C15	C17	1.385764
C16	H36	1.081470
C16	C18	1.379333
C17	C19	1.390545
C17	H37	1.081382
C18	C19	1.392517
C18	H38	1.081577
C20	H39	1.079308
C21	H40	1.079120
C22	C23	1.383909
C22	C24	1.384948
C23	H41	1.082090
C23	C25	1.386014
C24	C26	1.385074
C24	H42	1.082336
C25	H43	1.080972
C25	C27	1.387020
C26	C27	1.387503
C26	H44	1.080995

Total SCF energy

	Value	Units
Total Energy	-2045.03976528	Eh
Nuclear Repulsion	2797.99403038	Eh
Electronic Energy	-4843.03379565	Eh
One Electron Energy	-8341.94850027	Eh
Two Electron Energy	3498.91470462	Eh
Potential Energy	-4084.10749957	Eh
Kinetic Energy	2039.06773430	Eh
Virial Ratio	2.00292880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.00090	-22.32513	5.67577
y	18.09228	-16.92990	1.16238
z	-6.47409	7.64054	1.16644
μ [Debye]			15.02159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03976528	Eh
Dispersion correction	-0.02591224	Eh
Final Single Point Energy	-2045.06567752	Eh
Nuclear Repulsion	2797.99403038	Eh

Report data

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