difenoconazole_RS_CONF49_gas

Title:	difenoconazole_RS_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209983
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_CONF49_gas
Cl	2.240110	-1.000306	-1.967152
Cl	-7.209474	0.049458	1.174439
O	3.936202	0.134142	0.079898
O	3.175715	1.421053	1.712884
O	-2.183566	1.270227	-1.572704
N	2.390788	-2.101478	1.162867
N	1.122936	-2.477090	0.963994
N	2.534151	-3.948143	0.028258
C	2.844153	0.318461	0.911976
C	4.369761	1.427966	-0.298493
C	2.715366	-0.884379	1.849941
C	3.967996	2.283731	0.920324
C	1.540012	0.586458	0.161059
C	5.849135	1.403608	-0.599109
C	1.189757	0.034537	-1.068438
C	0.586586	1.385409	0.791863
C	-0.056800	0.265503	-1.635281
C	-0.658813	1.626972	0.248013
C	-0.978188	1.053834	-0.974371
C	3.218802	-2.988619	0.591167
C	1.258385	-3.585826	0.279288
C	-3.321173	0.965418	-0.885225
C	-4.462477	1.687145	-1.205925
C	-3.378044	-0.045768	0.066014
C	-5.661967	1.401074	-0.577133
C	-4.578585	-0.324118	0.699657
C	-5.715365	0.399094	0.378977
H	3.817111	1.756401	-1.188228
H	1.936610	-0.693764	2.586897
H	3.661924	-1.014566	2.377009
H	4.831317	2.602960	1.509746
H	3.406448	3.172958	0.619826
H	6.421624	1.083346	0.272012
H	6.069140	0.728270	-1.424947
H	6.192077	2.398321	-0.884801
H	0.830292	1.832682	1.745716
H	-0.312669	-0.179064	-2.587137
H	-1.372988	2.250010	0.770004
H	4.292748	-2.888937	0.611716
H	0.405320	-4.160309	-0.045562
H	-4.409840	2.469602	-1.951225
H	-2.498342	-0.624511	0.317077
H	-6.551159	1.962936	-0.826789
H	-4.624878	-1.111127	1.439427

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	1.726797
Cl2	C27	1.728400
O3	C10	1.416027
O3	C9	1.385243
O4	C12	1.414240
O4	C9	1.402532
O5	C22	1.363703
O5	C19	1.362998
N6	C11	1.434835
N6	C20	1.341442
N6	N7	1.337192
N7	C21	1.310139
N8	C21	1.349766
N8	C20	1.306254
C9	C11	1.530748
C9	C13	1.528556
C10	C12	1.542486
C10	C14	1.509805
C10	H28	1.097688
C11	H30	1.091202
C11	H29	1.088990
C12	H32	1.093782
C12	H31	1.093000
C13	C16	1.394725
C13	C15	1.392465
C14	H33	1.090488
C14	H35	1.090267
C14	H34	1.089262
C15	C17	1.388726
C16	C18	1.380270
C16	H36	1.081333
C17	C19	1.381023
C17	H37	1.081267
C18	C19	1.387339
C18	H38	1.081987
C20	H39	1.078758
C21	H40	1.078554
C22	C24	1.389456
C22	C23	1.387917
C23	C25	1.384194
C23	H41	1.081888
C24	C26	1.385742
C24	H42	1.082521
C25	C27	1.385988
C25	H43	1.081055
C26	C27	1.384969
C26	H44	1.081104

Total SCF energy

	Value	Units
Total Energy	-2044.66639741	Eh
Nuclear Repulsion	2784.71963439	Eh
Electronic Energy	-4829.38603180	Eh
One Electron Energy	-8340.01163063	Eh
Two Electron Energy	3510.62559883	Eh
Potential Energy	-4083.39465726	Eh
Kinetic Energy	2038.72825985	Eh
Virial Ratio	2.00291267
Dispersion correction	-0.025685908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.68912	-26.49459	1.19453
y	10.72534	-9.06612	1.65922
z	4.05525	-3.71719	0.33806
μ [Debye]			5.26723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66639741	Eh
Final Single Point Energy	-2044.69208332
Nuclear Repulsion	2784.71963439	Eh
Dispersion correction	-0.025685908	Eh

Report data

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