difenoconazole_RR_CONF26_gas

Title:	difenoconazole_RR_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465312
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_CONF26_gas
Cl	-0.405528	0.059076	-1.875145
Cl	7.368641	0.677274	-1.334796
O	-2.934943	-1.004733	-0.786404
O	-3.502432	-0.624009	1.315243
O	2.720580	-0.249734	2.098109
N	-4.426062	1.286382	-0.541286
N	-4.684474	1.443055	-1.845954
N	-6.522873	1.102730	-0.732590
C	-2.651363	-0.183535	0.292874
C	-3.210288	-2.309271	-0.281621
C	-3.055833	1.251195	-0.053666
C	-3.559100	-2.039072	1.197114
C	-1.194932	-0.199369	0.725211
C	-2.052817	-3.266926	-0.467940
C	-0.135375	-0.105932	-0.174947
C	-0.871726	-0.275150	2.080038
C	1.185366	-0.122186	0.243073
C	0.433230	-0.287599	2.523144
C	1.472802	-0.215908	1.599922
C	-5.523494	1.071226	0.146552
C	-5.965934	1.333036	-1.954537
C	3.795947	-0.024572	1.269172
C	4.090092	1.261261	0.844122
C	4.595958	-1.093698	0.906860
C	5.195363	1.478002	0.038715
C	5.706887	-0.876068	0.107000
C	5.996874	0.407211	-0.330136
H	-4.079557	-2.677771	-0.832311
H	-2.430575	1.656331	-0.845347
H	-2.969620	1.888226	0.825878
H	-4.560169	-2.370174	1.474218
H	-2.840807	-2.513785	1.872545
H	-1.168963	-2.949945	0.085496
H	-1.785354	-3.356459	-1.519473
H	-2.333374	-4.259408	-0.112210
H	-1.664721	-0.327827	2.813493
H	1.974838	-0.060668	-0.493133
H	0.657741	-0.352154	3.579056
H	-5.600587	0.910986	1.208684
H	-6.523213	1.413042	-2.872999
H	3.468838	2.094359	1.146626
H	4.362648	-2.090222	1.257733
H	5.436362	2.477456	-0.295169
H	6.343104	-1.703116	-0.175119
H	-7.503756	0.985121	-0.521290

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	1.729417
Cl2	C27	1.721633
O3	C10	1.425637
O3	C9	1.385505
O4	C9	1.401276
O4	C12	1.421115
O5	C19	1.343981
O5	C22	1.376317
N6	C11	1.454833
N6	C20	1.312924
N6	N7	1.339209
N7	C21	1.290749
N8	C21	1.362489
N8	C20	1.331406
N8	H45	1.010253
C9	C11	1.530404
C9	C13	1.519328
C10	H28	1.093014
C10	C14	1.513789
C10	C12	1.543157
C11	H30	1.089421
C11	H29	1.087125
C12	H31	1.090208
C12	H32	1.094305
C13	C16	1.394905
C13	C15	1.393440
C14	H35	1.090998
C14	H34	1.088703
C14	H33	1.089939
C15	C17	1.385410
C16	H36	1.081468
C16	C18	1.378190
C17	H37	1.081226
C17	C19	1.390123
C18	H38	1.081445
C18	C19	1.392188
C20	H39	1.076914
C21	H40	1.077281
C22	C23	1.385841
C22	C24	1.383589
C23	C25	1.384659
C23	H41	1.082367
C24	H42	1.081945
C24	C26	1.386110
C25	H43	1.080957
C25	C27	1.387467
C26	H44	1.080912
C26	C27	1.386357

Total SCF energy

	Value	Units
Total Energy	-2045.04996791	Eh
Nuclear Repulsion	2755.00452064	Eh
Electronic Energy	-4800.05448855	Eh
One Electron Energy	-8258.09194640	Eh
Two Electron Energy	3458.03745785	Eh
Potential Energy	-4084.14888884	Eh
Kinetic Energy	2039.09892093	Eh
Virial Ratio	2.00291847

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.32593	20.48125	-8.84468
y	-11.11572	11.82710	0.71138
z	10.66589	-10.37570	0.29019
μ [Debye]			22.56605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04996791	Eh
Dispersion correction	-0.025455	Eh
Final Single Point Energy	-2045.07542291	Eh
Nuclear Repulsion	2755.00452064	Eh

Report data

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