difenoconazole_RR_CONF11_gas

Title:	difenoconazole_RR_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210258
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_RR_CONF11_gas
Cl	1.193351	0.931207	-1.802371
Cl	-6.872220	1.063334	-0.422016
O	4.061403	-1.147617	0.981028
O	3.783774	0.227806	-0.740480
O	-2.088734	-2.221409	0.359208
N	2.446776	2.130288	1.021146
N	1.168690	2.249183	1.395232
N	1.750185	3.938056	0.038866
C	3.210911	-0.159207	0.463834
C	4.717084	-1.789545	-0.107998
C	3.255015	1.020702	1.439571
C	4.268695	-0.958625	-1.320403
C	1.791821	-0.708592	0.317716
C	4.358819	-3.256747	-0.205641
C	0.846098	-0.264158	-0.604493
C	1.372710	-1.670072	1.235126
C	-0.449022	-0.760718	-0.612544
C	0.082735	-2.163351	1.260538
C	-0.833702	-1.698054	0.331899
C	2.773920	3.143793	0.205660
C	0.792782	3.343500	0.780488
C	-3.167176	-1.406876	0.171016
C	-3.230123	-0.119639	0.690684
C	-4.245917	-1.932984	-0.523565
C	-4.373025	0.639740	0.503742
C	-5.391832	-1.175544	-0.700515
C	-5.449520	0.111334	-0.191003
H	5.795195	-1.685853	0.053069
H	4.290299	1.351489	1.535306
H	2.906305	0.698854	2.419509
H	5.082130	-0.710104	-2.001519
H	3.484388	-1.473328	-1.890738
H	4.891245	-3.716600	-1.040059
H	3.289803	-3.396786	-0.368748
H	4.641440	-3.793903	0.699072
H	2.079545	-2.037508	1.966100
H	-1.152027	-0.399983	-1.351349
H	-0.215017	-2.898517	1.995646
H	3.753429	3.253287	-0.232628
H	-0.207750	3.734113	0.879002
H	-2.396171	0.299167	1.239443
H	-4.189039	-2.937391	-0.921285
H	-4.424240	1.641819	0.905944
H	-6.233213	-1.585531	-1.241414

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	1.727540
Cl2	C27	1.727352
O3	C10	1.424067
O3	C9	1.402776
O4	C12	1.406797
O4	C9	1.388641
O5	C22	1.364521
O5	C19	1.360056
N6	C11	1.435100
N6	C20	1.341355
N6	N7	1.337004
N7	C21	1.310247
N8	C21	1.349118
N8	C20	1.306410
C9	C11	1.531729
C9	C13	1.528722
C10	C12	1.536687
C10	C14	1.513463
C10	H28	1.094997
C11	H29	1.091054
C11	H30	1.088790
C12	H32	1.097879
C12	H31	1.089660
C13	C15	1.393694
C13	C16	1.393463
C14	H33	1.091419
C14	H34	1.090417
C14	H35	1.089457
C15	C17	1.387073
C16	C18	1.381306
C16	H36	1.081179
C17	C19	1.385117
C17	H37	1.081748
C18	C19	1.385182
C18	H38	1.081438
C20	H39	1.078667
C21	H40	1.078586
C22	C23	1.389603
C22	C24	1.386692
C23	C25	1.384857
C23	H41	1.082594
C24	C26	1.384972
C24	H42	1.081781
C25	C27	1.385902
C25	H43	1.080996
C26	C27	1.385274
C26	H44	1.081010

Total SCF energy

	Value	Units
Total Energy	-2044.66568184	Eh
Nuclear Repulsion	2808.44654539	Eh
Electronic Energy	-4853.11222723	Eh
One Electron Energy	-8387.56454313	Eh
Two Electron Energy	3534.45231590	Eh
Potential Energy	-4083.39695610	Eh
Kinetic Energy	2038.73127427	Eh
Virial Ratio	2.00291083
Dispersion correction	-0.026284588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.09069	-26.61019	1.48050
y	-15.66815	14.02346	-1.64469
z	5.31151	-5.21620	0.09531
μ [Debye]			5.62993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66568184	Eh
Final Single Point Energy	-2044.69196642
Nuclear Repulsion	2808.44654539	Eh
Dispersion correction	-0.026284588	Eh

Report data

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