difenoconazole_RR_CONF86_gas

Title:	difenoconazole_RR_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466249
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_CONF86_gas
Cl	2.615388	-2.267647	-1.888046
Cl	-6.713055	1.099540	1.854020
O	3.753858	0.505364	-2.001404
O	3.109270	1.985057	-0.476313
O	-2.146942	-1.534951	-0.687327
N	3.373856	-0.013758	1.562932
N	3.150586	1.143046	2.196582
N	2.292091	-0.441026	3.416420
C	3.106732	0.617180	-0.791462
C	3.482178	1.678293	-2.769707
C	3.994138	-0.082418	0.251325
C	2.999516	2.689953	-1.710804
C	1.691863	0.052359	-0.779673
C	2.473928	1.419532	-3.868231
C	1.388173	-1.229826	-1.247785
C	0.636349	0.791403	-0.254082
C	0.104712	-1.736178	-1.205334
C	-0.660483	0.309553	-0.198487
C	-0.931169	-0.965997	-0.681157
C	2.836102	-0.954461	2.326434
C	2.489929	0.856309	3.312076
C	-3.202315	-0.888053	-0.081134
C	-4.066104	-0.129924	-0.852165
C	-3.407952	-1.040750	1.279847
C	-5.154077	0.484925	-0.252932
C	-4.494097	-0.424485	1.879660
C	-5.361172	0.338083	1.110422
H	4.434186	1.989417	-3.205298
H	4.980435	0.382277	0.293010
H	4.117542	-1.136518	0.012315
H	3.622252	3.581991	-1.651572
H	1.963741	2.995530	-1.887550
H	1.507796	1.110472	-3.467629
H	2.827996	0.644944	-4.546644
H	2.321886	2.326129	-4.455366
H	0.817274	1.792336	0.113824
H	-0.105372	-2.729077	-1.580003
H	-1.445472	0.931335	0.208910
H	2.861803	-1.999967	2.059559
H	2.177239	1.609334	4.018875
H	-3.903464	-0.032292	-1.917477
H	-2.737238	-1.652652	1.869191
H	-5.841333	1.071372	-0.846426
H	-4.670957	-0.544987	2.939326
H	3.370392	2.024884	1.744040

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	1.730047
Cl2	C27	1.720565
O3	C9	1.376675
O3	C10	1.428237
O4	C12	1.425795
O4	C9	1.403714
O5	C19	1.342330
O5	C22	1.378318
N6	C11	1.452507
N6	C20	1.325533
N6	N7	1.337743
N7	C21	1.327785
N7	H45	1.015257
N8	C21	1.316475
N8	C20	1.321981
C9	C11	1.537638
C9	C13	1.523488
C10	C12	1.541977
C10	H28	1.092180
C10	C14	1.513367
C11	H29	1.091082
C11	H30	1.087879
C12	H32	1.094279
C12	H31	1.089514
C13	C16	1.391597
C13	C15	1.398340
C14	H35	1.090762
C14	H34	1.088850
C14	H33	1.090601
C15	C17	1.380386
C16	C18	1.384573
C16	H36	1.081645
C17	C19	1.393194
C17	H37	1.081832
C18	H38	1.081107
C18	C19	1.390420
C20	H39	1.079336
C21	H40	1.079067
C22	C24	1.384873
C22	C23	1.383972
C23	H41	1.082069
C23	C25	1.385931
C24	H42	1.082408
C24	C26	1.385377
C25	H43	1.080961
C25	C27	1.386789
C26	H44	1.081061
C26	C27	1.387464

Total SCF energy

	Value	Units
Total Energy	-2045.03887847	Eh
Nuclear Repulsion	2804.32688315	Eh
Electronic Energy	-4849.36576162	Eh
One Electron Energy	-8354.36805046	Eh
Two Electron Energy	3505.00228884	Eh
Potential Energy	-4084.10950112	Eh
Kinetic Energy	2039.07062265	Eh
Virial Ratio	2.00292695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.32650	-14.96917	4.35732
y	12.57567	-10.79081	1.78486
z	-9.05787	10.49302	1.43515
μ [Debye]			12.51217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03887847	Eh
Dispersion correction	-0.0266235	Eh
Final Single Point Energy	-2045.06550197	Eh
Nuclear Repulsion	2804.32688315	Eh

Report data

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