difenoconazole_RR_CONF52_gas

Title:	difenoconazole_RR_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210229
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_CONF52_gas
Cl	1.783074	-1.071531	2.619407
Cl	-7.664716	-0.078898	-1.779435
O	3.489332	-0.260986	0.346256
O	2.612655	0.973314	-1.314167
O	-2.621418	-1.993696	0.493207
N	3.748662	2.479052	0.855223
N	3.978230	3.474597	-0.006665
N	5.858860	2.942402	1.094970
C	2.427219	0.582028	0.015233
C	4.121475	-0.697739	-0.845772
C	2.475254	1.819966	0.926866
C	3.846219	0.471662	-1.783306
C	1.075661	-0.109303	0.155302
C	3.568847	-2.025267	-1.332113
C	0.714157	-0.858842	1.273747
C	0.125284	0.011835	-0.854097
C	-0.528853	-1.460997	1.377930
C	-1.120351	-0.586263	-0.779094
C	-1.445802	-1.329169	0.346945
C	4.884734	2.168447	1.498249
C	5.252191	3.722277	0.174132
C	-3.766127	-1.499401	-0.062633
C	-4.589576	-2.388896	-0.735054
C	-4.142975	-0.170724	0.085185
C	-5.795983	-1.953983	-1.259328
C	-5.343475	0.266140	-0.448874
C	-6.165927	-0.626328	-1.119280
H	5.187020	-0.794391	-0.625748
H	2.280760	1.535958	1.960541
H	1.707276	2.527873	0.619624
H	4.625413	1.238555	-1.727594
H	3.732247	0.167937	-2.825670
H	2.524626	-1.945749	-1.637286
H	3.634283	-2.779890	-0.549051
H	4.143412	-2.380808	-2.188574
H	0.372137	0.583024	-1.737303
H	-0.785172	-2.039259	2.254997
H	-1.818894	-0.476951	-1.597741
H	4.946336	1.387589	2.239823
H	5.762695	4.500103	-0.371860
H	-4.289574	-3.423011	-0.840181
H	-3.509796	0.525897	0.619378
H	-6.441556	-2.647144	-1.780319
H	-5.641333	1.299115	-0.334710

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	1.731653
Cl2	C27	1.726804
O3	C10	1.418199
O3	C9	1.395827
O4	C12	1.411887
O4	C9	1.398140
O5	C22	1.365154
O5	C19	1.358330
N6	C11	1.435651
N6	C20	1.341871
N6	N7	1.336661
N7	C21	1.310347
N8	C21	1.350628
N8	C20	1.307884
C9	C11	1.538139
C9	C13	1.524555
C10	C12	1.523888
C10	C14	1.517978
C10	H28	1.092309
C11	H29	1.089483
C11	H30	1.088724
C12	H31	1.094702
C12	H32	1.091678
C13	C15	1.394064
C13	C16	1.391681
C14	H35	1.090899
C14	H33	1.090803
C14	H34	1.089460
C15	C17	1.385106
C16	C18	1.383818
C16	H36	1.080392
C17	C19	1.386039
C17	H37	1.081357
C18	C19	1.387729
C18	H38	1.081709
C20	H39	1.078641
C21	H40	1.078765
C22	C24	1.388973
C22	C23	1.386153
C23	C25	1.385435
C23	H41	1.081872
C24	C26	1.384655
C24	H42	1.082386
C25	C27	1.385330
C25	H43	1.081050
C26	C27	1.386496
C26	H44	1.081106

Total SCF energy

	Value	Units
Total Energy	-2044.66905001	Eh
Nuclear Repulsion	2705.35558865	Eh
Electronic Energy	-4750.02463865	Eh
One Electron Energy	-8180.72809054	Eh
Two Electron Energy	3430.70345189	Eh
Potential Energy	-4083.38274404	Eh
Kinetic Energy	2038.71369403	Eh
Virial Ratio	2.00292113
Dispersion correction	-0.024936884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.39951	-23.92852	-0.52901
y	-1.12805	0.07654	-1.05150
z	-9.13134	8.61099	-0.52035
μ [Debye]			3.27120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66905001	Eh
Final Single Point Energy	-2044.69398689
Nuclear Repulsion	2705.35558865	Eh
Dispersion correction	-0.024936884	Eh

Report data

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