prochloraz_CONF362_gas

Title:	prochloraz_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210800
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF362_gas
Cl	0.590134	1.809021	-0.257490
Cl	2.247372	-3.260198	0.483578
Cl	4.581654	-0.176173	-3.220425
O	0.521087	-0.866294	0.944431
O	-3.280829	2.007701	0.151207
N	-2.182860	0.032286	0.273819
N	-2.380729	1.457556	2.154220
N	-2.763868	2.339280	4.142288
C	-2.364320	-0.152951	-1.159060
C	-1.881919	-1.150306	1.051113
C	-3.725006	-0.715031	-1.553135
C	-0.541741	-1.790175	0.731850
C	-2.652722	1.198271	0.788505
C	-3.820983	-0.921989	-3.057732
C	1.450193	-0.733285	-0.017744
C	-1.234687	1.260655	2.899926
C	-3.254018	2.134276	2.962440
C	1.600560	0.486652	-0.679204
C	2.325224	-1.763260	-0.364898
C	-1.501988	1.810488	4.112608
C	2.564158	0.669681	-1.657150
C	3.285919	-1.607265	-1.349755
C	3.391354	-0.387180	-1.993625
H	-2.201181	0.803625	-1.653475
H	-1.573251	-0.815732	-1.518783
H	-2.641877	-1.919965	0.867820
H	-1.939522	-0.924998	2.112878
H	-4.504545	-0.028080	-1.221076
H	-3.904270	-1.666632	-1.043649
H	-0.415975	-2.653531	1.388924
H	-0.521523	-2.163584	-0.295611
H	-3.683102	0.017023	-3.595447
H	-3.063958	-1.621708	-3.416529
H	-4.794634	-1.320286	-3.340317
H	-0.348243	0.803101	2.499874
H	-4.231500	2.431664	2.617564
H	-0.846743	1.863245	4.967340
H	2.657276	1.625218	-2.152663
H	3.946686	-2.424876	-1.598833

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	C18	1.716818
Cl2	C19	1.722439
Cl3	C23	1.722317
O4	C12	1.424202
O4	C15	1.344139
O5	C13	1.206584
N6	C9	1.456153
N6	C10	1.446816
N6	C13	1.358379
N7	C13	1.416470
N7	C16	1.381398
N7	C17	1.368869
N8	C20	1.368519
N8	C17	1.293953
C9	C11	1.524039
C9	H25	1.092918
C9	H24	1.089081
C10	C12	1.519025
C10	H26	1.097045
C10	H27	1.086935
C11	C14	1.521793
C11	H29	1.094192
C11	H28	1.090801
C12	H31	1.093398
C12	H30	1.092221
C14	H33	1.091526
C14	H32	1.090822
C14	H34	1.089262
C15	C18	1.395846
C15	C19	1.395365
C16	C20	1.358074
C16	H35	1.074793
C17	H36	1.078355
C18	C21	1.385063
C19	C22	1.384634
C20	H37	1.078284
C21	C23	1.383627
C21	H38	1.080396
C22	C23	1.383580
C22	H39	1.080343

Total SCF energy

	Value	Units
Total Energy	-2276.63800391	Eh
Nuclear Repulsion	2445.36111508	Eh
Electronic Energy	-4721.99911900	Eh
One Electron Energy	-7988.97516859	Eh
Two Electron Energy	3266.97604959	Eh
Potential Energy	-4547.50916011	Eh
Kinetic Energy	2270.87115620	Eh
Virial Ratio	2.00253949
Dispersion correction	-0.023358919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.70899	37.26305	0.55406
y	-4.87449	2.84317	-2.03132
z	-1.16977	-0.01178	-1.18155
μ [Debye]			6.13690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63800391	Eh
Final Single Point Energy	-2276.66136283
Nuclear Repulsion	2445.36111508	Eh
Dispersion correction	-0.023358919	Eh

Report data

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