difenoconazole_RR_CONF16_gas

Title:	difenoconazole_RR_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466220
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_CONF16_gas
Cl	0.388734	0.871024	1.779724
Cl	-7.353824	-0.295417	2.014545
O	3.342993	0.129910	-1.535205
O	2.784771	1.478143	0.144958
O	-2.877898	-0.777293	-1.725515
N	4.440192	-0.654878	0.900371
N	4.895298	0.388543	1.602495
N	6.621763	-0.791674	1.002135
C	2.540886	0.212547	-0.400819
C	3.635275	1.453648	-2.004316
C	3.032157	-0.846267	0.592347
C	2.927837	2.338133	-0.974298
C	1.074812	-0.025156	-0.710479
C	3.175405	1.669121	-3.426521
C	0.052784	0.242236	0.197901
C	0.702001	-0.571161	-1.938916
C	-1.279487	0.008278	-0.099947
C	-0.614725	-0.818020	-2.260730
C	-1.617463	-0.523185	-1.340146
C	5.512744	-1.348193	0.546418
C	6.218351	0.284539	1.645203
C	-3.910263	-0.654385	-0.821483
C	-4.727380	0.460911	-0.880003
C	-4.144925	-1.663396	0.098465
C	-5.796751	0.570488	-0.004999
C	-5.210092	-1.551615	0.976534
C	-6.029733	-0.433217	0.923067
H	4.721168	1.584029	-1.946509
H	2.936095	-1.837969	0.153967
H	2.459188	-0.827303	1.519188
H	3.505984	3.211640	-0.676597
H	1.947298	2.671664	-1.330187
H	3.651761	0.965530	-4.107610
H	3.447575	2.673107	-3.754481
H	2.094277	1.567317	-3.520755
H	1.465408	-0.813623	-2.664672
H	-2.038151	0.243386	0.633783
H	-0.877685	-1.238999	-3.221570
H	5.450375	-2.256049	-0.033443
H	6.848603	1.000473	2.149952
H	-4.541898	1.234060	-1.613875
H	-3.511168	-2.540528	0.123310
H	-6.446492	1.433332	-0.047818
H	-5.407252	-2.335478	1.694308
H	4.265788	1.135075	1.876378

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	1.735051
Cl2	C27	1.721491
O3	C9	1.391774
O3	C10	1.434495
O4	C12	1.418726
O4	C9	1.399673
O5	C19	1.342303
O5	C22	1.377736
N6	C11	1.453985
N6	N7	1.337470
N6	C20	1.325268
N7	C21	1.327822
N7	H45	1.014202
N8	C21	1.317009
N8	C20	1.321860
C9	C11	1.532584
C9	C13	1.517157
C10	C12	1.530921
C10	H28	1.095219
C10	C14	1.510158
C11	H30	1.089811
C11	H29	1.088521
C12	H32	1.095151
C12	H31	1.088988
C13	C15	1.393267
C13	C16	1.395051
C14	H33	1.088962
C14	H34	1.090698
C14	H35	1.089992
C15	C17	1.385062
C16	C18	1.377778
C16	H36	1.080879
C17	H37	1.081299
C17	C19	1.390962
C18	C19	1.392798
C18	H38	1.081473
C20	H39	1.079042
C21	H40	1.079143
C22	C24	1.385451
C22	C23	1.383832
C23	C25	1.386071
C23	H41	1.082003
C24	H42	1.082417
C24	C26	1.384948
C25	C27	1.386727
C25	H43	1.080970
C26	C27	1.387618
C26	H44	1.080978

Total SCF energy

	Value	Units
Total Energy	-2045.04185641	Eh
Nuclear Repulsion	2740.26985066	Eh
Electronic Energy	-4785.31170707	Eh
One Electron Energy	-8227.01954244	Eh
Two Electron Energy	3441.70783537	Eh
Potential Energy	-4084.12009092	Eh
Kinetic Energy	2039.07823451	Eh
Virial Ratio	2.00292467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.39047	-22.07896	6.31151
y	4.37482	-3.95754	0.41728
z	-18.97940	19.41038	0.43098
μ [Debye]			16.11489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04185641	Eh
Dispersion correction	-0.02518195	Eh
Final Single Point Energy	-2045.06703836	Eh
Nuclear Repulsion	2740.26985066	Eh

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