difenoconazole_RR_CONF26_gas

Title:	difenoconazole_RR_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465196
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_CONF26_gas
Cl	1.243940	-1.302534	-0.738073
Cl	-6.199183	-3.150210	0.482137
O	3.373763	0.588399	-1.409420
O	3.251705	2.747620	-0.913867
O	-2.740859	1.572101	0.434683
N	3.480241	-0.092539	1.321184
N	4.053372	-1.125965	0.694173
N	3.020382	-1.915347	2.440537
C	2.865278	1.492793	-0.474000
C	3.454226	1.251850	-2.683782
C	3.613194	1.274720	0.851769
C	3.131693	2.710754	-2.325985
C	1.354062	1.408097	-0.281386
C	2.509577	0.646071	-3.695012
C	0.576512	0.256152	-0.358775
C	0.683022	2.587879	0.060303
C	-0.792861	0.268553	-0.130980
C	-0.671913	2.629467	0.298008
C	-1.424351	1.460637	0.199723
C	2.867247	-0.605016	2.379917
C	3.739968	-2.217836	1.379402
C	-3.533117	0.444251	0.440758
C	-4.286552	0.142901	-0.679968
C	-3.597854	-0.345211	1.577189
C	-5.116261	-0.967407	-0.666111
C	-4.422996	-1.457533	1.589636
C	-5.175379	-1.766583	0.465651
H	4.487501	1.152734	-3.026398
H	3.210669	1.918752	1.631596
H	4.674231	1.500586	0.730461
H	3.834889	3.426223	-2.748567
H	2.118469	2.984979	-2.639630
H	2.732007	-0.404877	-3.872194
H	2.610634	1.166354	-4.648270
H	1.470714	0.729324	-3.375476
H	1.243148	3.510705	0.131887
H	-1.352264	-0.652785	-0.217262
H	-1.158624	3.561220	0.552487
H	2.330961	0.005039	3.090436
H	4.052957	-3.206926	1.082662
H	-4.240710	0.778039	-1.554672
H	-3.021475	-0.087554	2.456179
H	-5.716381	-1.207137	-1.532492
H	-4.487027	-2.076968	2.473123
H	4.412814	-1.005315	-0.247909

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	1.737478
Cl2	C27	1.721299
O3	C10	1.438972
O3	C9	1.396960
O4	C9	1.384702
O4	C12	1.417688
O5	C19	1.341948
O5	C22	1.378316
N6	C20	1.326390
N6	N7	1.337756
N6	C11	1.451697
N7	H45	1.015516
N7	C21	1.326628
N8	C21	1.317312
N8	C20	1.320641
C9	C11	1.537725
C9	C13	1.525794
C10	H28	1.093100
C10	C12	1.536375
C10	C14	1.510601
C11	H30	1.091573
C11	H29	1.088547
C12	H31	1.088557
C12	H32	1.095534
C13	C15	1.391959
C13	C16	1.399618
C14	H35	1.090078
C14	H33	1.088743
C14	H34	1.090691
C15	C17	1.388246
C16	H36	1.081884
C16	C18	1.376257
C17	C19	1.388959
C17	H37	1.081314
C18	C19	1.393552
C18	H38	1.081578
C20	H39	1.079170
C21	H40	1.079035
C22	C23	1.383656
C22	C24	1.385250
C23	C25	1.386143
C23	H41	1.081947
C24	C26	1.385018
C24	H42	1.082231
C25	C27	1.386745
C25	H43	1.080847
C26	C27	1.387420
C26	H44	1.080902

Total SCF energy

	Value	Units
Total Energy	-2045.03838651	Eh
Nuclear Repulsion	2826.71490210	Eh
Electronic Energy	-4871.75328861	Eh
One Electron Energy	-8399.32846465	Eh
Two Electron Energy	3527.57517603	Eh
Potential Energy	-4084.11581367	Eh
Kinetic Energy	2039.07742715	Eh
Virial Ratio	2.00292336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	22.87481	-17.56955	5.30526
y	17.38956	-16.84374	0.54582
z	-10.18217	10.35581	0.17364
μ [Debye]			13.56327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03838651	Eh
Dispersion correction	-0.02682873	Eh
Final Single Point Energy	-2045.06521524	Eh
Nuclear Repulsion	2826.7149021	Eh

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