difenoconazole_RR_CONF61_gas

Title:	difenoconazole_RR_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465321
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_CONF61_gas
Cl	-1.992485	1.747764	2.260872
Cl	7.619636	-1.285947	-1.039854
O	-2.516962	-1.138508	-1.160522
O	-3.300839	-0.462018	0.800050
O	2.842814	1.134894	1.321740
N	-4.476252	0.912916	-1.246376
N	-5.453705	1.467054	-0.517404
N	-6.278896	0.116734	-2.011332
C	-2.471731	-0.076412	-0.242528
C	-2.800664	-2.346938	-0.437232
C	-3.078407	1.154570	-0.922014
C	-3.041703	-1.836244	0.989401
C	-1.047510	0.237592	0.184679
C	-1.690098	-3.364649	-0.551201
C	-0.748153	1.039131	1.291126
C	0.027466	-0.236512	-0.560116
C	0.554965	1.316744	1.652343
C	1.342544	0.029916	-0.222257
C	1.609079	0.806608	0.899747
C	-4.954564	0.087914	-2.148622
C	-6.550449	0.978692	-0.991931
C	3.940945	0.544092	0.739396
C	4.295378	-0.750369	1.083809
C	4.706357	1.278030	-0.149267
C	5.430360	-1.318514	0.529725
C	5.846032	0.712139	-0.699422
C	6.202037	-0.583506	-0.358965
H	-3.721968	-2.765189	-0.858103
H	-2.530754	1.386502	-1.834545
H	-3.055200	2.021732	-0.266568
H	-3.902720	-2.291004	1.477021
H	-2.161101	-1.989371	1.623738
H	-0.762582	-2.998663	-0.111144
H	-1.498976	-3.635329	-1.588840
H	-1.973674	-4.276436	-0.023455
H	-0.161181	-0.839061	-1.437570
H	0.764139	1.930967	2.517635
H	2.142211	-0.365178	-0.833056
H	-4.388867	-0.488005	-2.861442
H	-7.540938	1.215479	-0.640434
H	3.698194	-1.310231	1.792072
H	4.425067	2.292153	-0.400404
H	5.720113	-2.324997	0.797284
H	6.456730	1.280128	-1.387088
H	-6.945676	-0.398570	-2.568523

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	1.729431
Cl2	C27	1.722388
O3	C9	1.404566
O3	C10	1.436641
O4	C9	1.386752
O4	C12	1.411206
O5	C19	1.344601
O5	C22	1.376250
N6	C11	1.455190
N6	C20	1.312806
N6	N7	1.339359
N7	C21	1.290938
N8	C20	1.331741
N8	C21	1.362311
N8	H45	1.010245
C9	C11	1.531363
C9	C13	1.519707
C10	C12	1.534337
C10	H28	1.095841
C10	C14	1.510656
C11	H30	1.087252
C11	H29	1.089233
C12	H32	1.096034
C12	H31	1.089004
C13	C15	1.398680
C13	C16	1.391067
C14	H34	1.089261
C14	H35	1.091003
C14	H33	1.089900
C15	C17	1.380458
C16	C18	1.383677
C16	H36	1.081008
C17	C19	1.392047
C17	H37	1.081552
C18	H38	1.081037
C18	C19	1.390390
C20	H39	1.076944
C21	H40	1.077352
C22	C24	1.383562
C22	C23	1.385595
C23	C25	1.384912
C23	H41	1.082456
C24	C26	1.386276
C24	H42	1.081961
C25	H43	1.080996
C25	C27	1.387621
C26	H44	1.080948
C26	C27	1.386126

Total SCF energy

	Value	Units
Total Energy	-2045.05052063	Eh
Nuclear Repulsion	2730.32875215	Eh
Electronic Energy	-4775.37927278	Eh
One Electron Energy	-8208.59942933	Eh
Two Electron Energy	3433.22015655	Eh
Potential Energy	-4084.13537713	Eh
Kinetic Energy	2039.08485650	Eh
Virial Ratio	2.00292566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-22.17763	14.27151	-7.90612
y	-13.40964	12.61061	-0.79903
z	-7.84673	4.82875	-3.01798
μ [Debye]			21.60579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05052063	Eh
Dispersion correction	-0.02498437	Eh
Final Single Point Energy	-2045.075505	Eh
Nuclear Repulsion	2730.32875215	Eh

Report data

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