difenoconazole_RR_CONF65_gas

Title:	difenoconazole_RR_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466240
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_CONF65_gas
Cl	0.382150	2.288046	1.067726
Cl	-7.023831	-0.227570	1.832898
O	3.750683	0.628682	-1.442277
O	2.767558	2.528081	-0.791992
O	-2.116599	-1.571659	-1.058555
N	3.531186	-0.385559	1.227798
N	4.232627	-1.259794	0.497851
N	3.333263	-2.361039	2.145906
C	2.822273	1.174443	-0.529221
C	3.964237	1.570476	-2.514544
C	3.426528	1.020889	0.877783
C	2.942756	2.657759	-2.189265
C	1.479098	0.469326	-0.650749
C	3.782880	0.920082	-3.864320
C	0.342111	0.898871	0.034028
C	1.334251	-0.661210	-1.456261
C	-0.875474	0.245277	-0.070009
C	0.135001	-1.329256	-1.581201
C	-0.982948	-0.876210	-0.885507
C	2.997218	-1.084625	2.219081
C	4.088423	-2.448804	1.070447
C	-3.253543	-1.220244	-0.361938
C	-4.155431	-0.334120	-0.924993
C	-3.497512	-1.798607	0.871574
C	-5.322717	-0.025629	-0.244773
C	-4.664335	-1.490534	1.551715
C	-5.571323	-0.603819	0.991102
H	4.983333	1.956946	-2.416215
H	2.797513	1.487719	1.632042
H	4.417073	1.476695	0.919918
H	3.297437	3.664248	-2.402524
H	1.998858	2.494677	-2.722434
H	4.489442	0.105150	-4.017591
H	3.964046	1.652579	-4.651402
H	2.771242	0.534752	-3.993230
H	2.181055	-1.026369	-2.019682
H	-1.729667	0.622728	0.475509
H	0.050143	-2.197040	-2.221116
H	2.373907	-0.633610	2.976045
H	4.544508	-3.346750	0.683119
H	-3.960542	0.100764	-1.896386
H	-2.792779	-2.502739	1.293470
H	-6.038813	0.657667	-0.678530
H	-4.871194	-1.944031	2.510677
H	4.630126	-0.964158	-0.391200

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	1.732034
Cl2	C27	1.720454
O3	C10	1.443031
O3	C9	1.411903
O4	C9	1.379992
O4	C12	1.414172
O5	C22	1.378916
O5	C19	1.341178
N6	C20	1.325314
N6	N7	1.337583
N6	C11	1.453121
N7	H45	1.017751
N7	C21	1.327556
N8	C21	1.317035
N8	C20	1.321936
C9	C11	1.538949
C9	C13	1.521867
C10	C14	1.509238
C10	H28	1.094342
C10	C12	1.526897
C11	H30	1.091198
C11	H29	1.087427
C12	H31	1.088255
C12	H32	1.096270
C13	C15	1.395051
C13	C16	1.395687
C14	H34	1.090354
C14	H35	1.090187
C14	H33	1.089420
C15	C17	1.385829
C16	H36	1.080676
C16	C18	1.378440
C17	H37	1.081529
C17	C19	1.390799
C18	H38	1.081546
C18	C19	1.392498
C20	H39	1.079317
C21	H40	1.079048
C22	C23	1.384070
C22	C24	1.384044
C23	H41	1.081994
C23	C25	1.385793
C24	C26	1.385271
C24	H42	1.081872
C25	H43	1.080663
C25	C27	1.386901
C26	C27	1.386787
C26	H44	1.080767

Total SCF energy

	Value	Units
Total Energy	-2045.04150773	Eh
Nuclear Repulsion	2790.46676471	Eh
Electronic Energy	-4835.50827243	Eh
One Electron Energy	-8326.79583706	Eh
Two Electron Energy	3491.28756463	Eh
Potential Energy	-4084.11428317	Eh
Kinetic Energy	2039.07277545	Eh
Virial Ratio	2.00292718

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	30.66300	-24.86146	5.80154
y	-1.08734	0.47772	-0.60962
z	-19.63159	19.15205	-0.47954
μ [Debye]			14.87754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04150773	Eh
Dispersion correction	-0.0259642	Eh
Final Single Point Energy	-2045.06747193	Eh
Nuclear Repulsion	2790.46676471	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License