difenoconazole_RR_CONF96_gas

Title:	difenoconazole_RR_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466356
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_CONF96_gas
Cl	-0.795910	0.151205	2.403787
Cl	7.033112	1.025232	1.726179
O	-3.656810	-1.509151	-0.659099
O	-2.964532	-1.697555	1.458856
O	2.291385	0.225190	-1.608518
N	-3.710021	1.315941	-0.412117
N	-2.924526	2.400466	-0.455313
N	-4.032822	2.178678	-2.314692
C	-2.920839	-0.869713	0.352372
C	-3.829152	-2.892828	-0.307418
C	-3.676158	0.415881	0.732066
C	-2.974429	-3.015955	0.951571
C	-1.508089	-0.572354	-0.130218
C	-3.416646	-3.805590	-1.436977
C	-0.502855	-0.114426	0.721049
C	-1.171543	-0.729021	-1.474419
C	0.777925	0.158240	0.267524
C	0.094896	-0.462737	-1.953043
C	1.081470	-0.021853	-1.076672
C	-4.381401	1.161806	-1.529697
C	-3.129024	2.922512	-1.618567
C	3.381467	0.408032	-0.788086
C	3.937231	-0.667971	-0.114407
C	3.939849	1.669956	-0.693721
C	5.065060	-0.475944	0.665507
C	5.072324	1.861423	0.082233
C	5.627540	0.788662	0.761642
H	-4.886625	-3.048006	-0.068264
H	-3.185690	0.952109	1.540079
H	-4.697867	0.179460	1.029071
H	-3.400426	-3.676008	1.705070
H	-1.959196	-3.357885	0.716862
H	-3.565735	-4.845152	-1.143329
H	-2.364473	-3.677104	-1.692045
H	-4.015146	-3.635771	-2.331107
H	-1.915902	-1.095366	-2.167328
H	1.525796	0.505976	0.966827
H	0.333836	-0.610633	-2.997533
H	-5.071258	0.368549	-1.763041
H	-2.659396	3.817301	-1.991759
H	3.504354	-1.655753	-0.204872
H	3.503954	2.498817	-1.234859
H	5.510560	-1.309435	1.189772
H	5.521288	2.841769	0.155431
H	-4.382430	2.357267	-3.245667

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	1.728597
Cl2	C27	1.721026
O3	C10	1.438035
O3	C9	1.404852
O4	C12	1.412662
O4	C9	1.382584
O5	C22	1.376524
O5	C19	1.344539
N6	C20	1.312819
N6	C11	1.456163
N6	N7	1.339800
N7	C21	1.291322
N8	C20	1.331072
N8	C21	1.361885
N8	H45	1.010363
C9	C11	1.538644
C9	C13	1.522228
C10	C12	1.526684
C10	H28	1.095228
C10	C14	1.509702
C11	H30	1.089952
C11	H29	1.086731
C12	H32	1.096678
C12	H31	1.088533
C13	C15	1.394578
C13	C16	1.394519
C14	H33	1.090480
C14	H34	1.090246
C14	H35	1.089270
C15	C17	1.385795
C16	C18	1.379803
C16	H36	1.080926
C17	H37	1.081321
C17	C19	1.389761
C18	C19	1.391306
C18	H38	1.081631
C20	H39	1.076851
C21	H40	1.077251
C22	C24	1.383166
C22	C23	1.385821
C23	H41	1.082257
C23	C25	1.384608
C24	H42	1.081594
C24	C26	1.386097
C25	H43	1.080755
C25	C27	1.387391
C26	H44	1.080743
C26	C27	1.385885

Total SCF energy

	Value	Units
Total Energy	-2045.04932521	Eh
Nuclear Repulsion	2788.85347178	Eh
Electronic Energy	-4833.90279700	Eh
One Electron Energy	-8325.17444442	Eh
Two Electron Energy	3491.27164742	Eh
Potential Energy	-4084.14183093	Eh
Kinetic Energy	2039.09250572	Eh
Virial Ratio	2.00292131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.24476	22.80078	-6.44398
y	-14.57764	15.79979	1.22215
z	-16.33092	13.15820	-3.17272
μ [Debye]			18.51935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04932521	Eh
Dispersion correction	-0.02579212	Eh
Final Single Point Energy	-2045.07511733	Eh
Nuclear Repulsion	2788.85347178	Eh

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