difenoconazole_RS_CONF84_gas

Title:	difenoconazole_RS_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209959
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF84_gas
Cl	1.109499	-0.607467	3.110425
Cl	-6.776503	2.978926	-2.734375
O	2.742038	-0.406220	-1.095338
O	3.040025	0.213500	1.046499
O	-3.275422	-0.100897	0.803837
N	4.165103	-2.290124	0.595909
N	4.909023	-2.562117	-0.480622
N	6.217449	-2.207316	1.307580
C	2.349148	-0.676949	0.212922
C	3.390946	0.853803	-1.135481
C	2.740038	-2.133245	0.523901
C	3.962698	0.946963	0.269990
C	0.847593	-0.493746	0.389393
C	4.416379	0.865219	-2.242657
C	0.219103	-0.456387	1.633223
C	0.030591	-0.394088	-0.731800
C	-1.151485	-0.300832	1.753353
C	-1.342582	-0.245880	-0.640650
C	-1.933321	-0.195523	0.613555
C	4.963111	-2.071425	1.652044
C	6.129598	-2.507337	-0.006220
C	-4.041724	0.628914	-0.057829
C	-3.677377	1.904302	-0.469802
C	-5.246674	0.079822	-0.467503
C	-4.520340	2.625505	-1.298269
C	-6.094558	0.806092	-1.287769
C	-5.725824	2.074654	-1.704590
H	2.650512	1.650267	-1.295363
H	2.353503	-2.790978	-0.253265
H	2.310235	-2.445213	1.474816
H	4.967157	0.509202	0.323719
H	4.009583	1.969528	0.646958
H	4.959535	1.810603	-2.242214
H	5.130400	0.052459	-2.113106
H	3.945728	0.755484	-3.218627
H	0.483892	-0.439989	-1.711872
H	-1.615862	-0.266499	2.729322
H	-1.938343	-0.181478	-1.541253
H	4.584932	-1.822718	2.631431
H	6.989807	-2.699746	-0.628208
H	-2.743430	2.343193	-0.143628
H	-5.523820	-0.912310	-0.137169
H	-4.241725	3.619645	-1.618805
H	-7.036253	0.380819	-1.605279

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.731403
Cl2	C27	1.726873
O3	C10	1.417868
O3	C9	1.392552
O4	C12	1.411474
O4	C9	1.401806
O5	C22	1.364665
O5	C19	1.358822
N6	C11	1.435481
N6	C20	1.341666
N6	N7	1.336531
N7	C21	1.310672
N8	C21	1.350482
N8	C20	1.307855
C9	C11	1.539578
C9	C13	1.522949
C10	C12	1.520174
C10	C14	1.509133
C10	H28	1.099163
C11	H30	1.089171
C11	H29	1.089040
C12	H31	1.097023
C12	H32	1.090845
C13	C15	1.394098
C13	C16	1.390862
C14	H33	1.090307
C14	H34	1.089582
C14	H35	1.089069
C15	C17	1.384608
C16	C18	1.384152
C16	H36	1.080801
C17	C19	1.386181
C17	H37	1.081360
C18	C19	1.387277
C18	H38	1.081741
C20	H39	1.078922
C21	H40	1.078819
C22	C23	1.388915
C22	C24	1.386088
C23	C25	1.384586
C23	H41	1.082253
C24	C26	1.385356
C24	H42	1.081784
C25	C27	1.386263
C25	H43	1.081057
C26	C27	1.385263
C26	H44	1.080953

Total SCF energy

	Value	Units
Total Energy	-2044.67025132	Eh
Nuclear Repulsion	2696.02342317	Eh
Electronic Energy	-4740.69367449	Eh
One Electron Energy	-8162.04165918	Eh
Two Electron Energy	3421.34798468	Eh
Potential Energy	-4083.38783528	Eh
Kinetic Energy	2038.71758396	Eh
Virial Ratio	2.00291981
Dispersion correction	-0.024536572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.27817	-26.05563	-0.77747
y	-1.71558	2.34484	0.62925
z	-8.67013	8.25536	-0.41478
μ [Debye]			2.75226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.67025132	Eh
Final Single Point Energy	-2044.69478789
Nuclear Repulsion	2696.02342317	Eh
Dispersion correction	-0.024536572	Eh

Report data

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