difenoconazole_RR_CONF6_gas

Title:	difenoconazole_RR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465209
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_CONF6_gas
Cl	1.750046	-1.300509	2.626694
Cl	-7.504581	0.408309	-2.273734
O	2.556367	1.137841	-1.069320
O	3.087246	0.824773	1.068626
O	-2.980557	-1.000757	1.160614
N	4.583599	-0.787263	-0.537549
N	5.395849	-0.657987	0.516594
N	6.571073	-0.229495	-1.262562
C	2.420510	0.242919	-0.010819
C	2.808421	2.451117	-0.547797
C	3.160403	-1.043876	-0.401936
C	2.828250	2.213830	0.964248
C	0.971891	-0.081699	0.298359
C	1.774883	3.453641	-1.002993
C	0.585136	-0.762158	1.456745
C	-0.036099	0.265936	-0.593604
C	-0.734965	-1.056295	1.723111
C	-1.369806	-0.015959	-0.353427
C	-1.723917	-0.676645	0.817692
C	5.324698	-0.511809	-1.601348
C	6.591568	-0.318242	0.051542
C	-4.023516	-0.652944	0.329929
C	-4.608059	0.596465	0.449418
C	-4.499353	-1.578626	-0.582115
C	-5.685217	0.925692	-0.357252
C	-5.578330	-1.250719	-1.387489
C	-6.163681	0.001162	-1.274045
H	3.797585	2.756373	-0.904632
H	2.798228	-1.401196	-1.364260
H	3.017155	-1.841375	0.326234
H	3.616978	2.758501	1.481089
H	1.867616	2.465147	1.427241
H	0.776491	3.188741	-0.654698
H	1.753892	3.538205	-2.088418
H	2.017796	4.439729	-0.605191
H	0.223208	0.775353	-1.511255
H	-1.011502	-1.578539	2.628944
H	-2.116494	0.278912	-1.077347
H	4.928403	-0.536047	-2.604525
H	7.445180	-0.149971	0.690019
H	-4.238139	1.305444	1.178605
H	-4.043366	-2.557202	-0.653762
H	-6.155262	1.894835	-0.267608
H	-5.964629	-1.968703	-2.097176
H	5.033743	-0.706159	1.461774

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	1.736553
Cl2	C27	1.721383
O3	C9	1.392755
O3	C10	1.435344
O4	C9	1.395812
O4	C12	1.416846
O5	C22	1.377960
O5	C19	1.342307
N6	C11	1.452490
N6	C20	1.325432
N6	N7	1.337041
N7	C21	1.327194
N7	H45	1.013315
N8	C20	1.322092
N8	C21	1.317257
C9	C11	1.535010
C9	C13	1.516399
C10	C12	1.530679
C10	H28	1.094969
C10	C14	1.510119
C11	H30	1.089383
C11	H29	1.088538
C12	H32	1.095600
C12	H31	1.088983
C13	C15	1.398021
C13	C16	1.390141
C14	H35	1.090698
C14	H34	1.088916
C14	H33	1.090077
C15	C17	1.378454
C16	C18	1.384169
C16	H36	1.081124
C17	H37	1.081547
C17	C19	1.393536
C18	H38	1.080996
C18	C19	1.390475
C20	H39	1.078889
C21	H40	1.079176
C22	C24	1.383883
C22	C23	1.384554
C23	H41	1.082223
C23	C25	1.385416
C24	H42	1.081974
C24	C26	1.385764
C25	H43	1.080841
C25	C27	1.387153
C26	H44	1.080918
C26	C27	1.386619

Total SCF energy

	Value	Units
Total Energy	-2045.04144851	Eh
Nuclear Repulsion	2730.93694071	Eh
Electronic Energy	-4775.97838922	Eh
One Electron Energy	-8208.36073821	Eh
Two Electron Energy	3432.38234899	Eh
Potential Energy	-4084.12556813	Eh
Kinetic Energy	2039.08411962	Eh
Virial Ratio	2.00292157

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	21.14716	-14.79509	6.35207
y	13.09897	-13.05602	0.04295
z	-4.25653	4.31108	0.05456
μ [Debye]			16.14664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04144851	Eh
Dispersion correction	-0.02520125	Eh
Final Single Point Energy	-2045.06664976	Eh
Nuclear Repulsion	2730.93694071	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License