prochloraz_CONF272_gas

Title:	prochloraz_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434983
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF272_gas
Cl	2.102568	-3.435830	-0.374905
Cl	0.891655	1.780597	-0.136313
Cl	5.962082	0.244746	-0.984937
O	0.340606	-1.112017	-0.104060
O	-2.301080	0.792071	2.458265
N	-2.322320	-0.444231	0.559240
N	-3.058510	1.789169	0.562771
N	-4.219815	3.639168	0.256957
C	-3.009569	-0.807853	-0.673884
C	-1.579429	-1.500241	1.226112
C	-4.243514	-1.674601	-0.441591
C	-0.092089	-1.226318	1.250796
C	-2.537214	0.681952	1.279208
C	-5.325601	-0.985438	0.376279
C	1.634930	-0.796595	-0.276604
C	-2.664210	2.302921	-0.654585
C	-3.984009	2.656377	1.067713
C	2.598559	-1.789860	-0.435587
C	2.057159	0.529980	-0.328388
C	-3.394632	3.437855	-0.814912
C	3.930146	-1.484572	-0.659713
C	3.382834	0.863507	-0.548740
C	4.308574	-0.153510	-0.709349
H	-3.308677	0.088444	-1.210741
H	-2.292681	-1.325468	-1.313369
H	-1.761141	-2.432176	0.690394
H	-1.928759	-1.644781	2.249641
H	-3.962842	-2.619141	0.033286
H	-4.638110	-1.943499	-1.424930
H	0.125820	-0.309944	1.805583
H	0.421001	-2.055805	1.749037
H	-5.626540	-0.039135	-0.075975
H	-6.214532	-1.611359	0.449392
H	-4.997822	-0.778970	1.395820
H	-1.890661	1.851489	-1.251160
H	-4.448501	2.496039	2.027896
H	-3.363781	4.128523	-1.642343
H	4.657366	-2.273160	-0.787505
H	3.684924	1.899957	-0.590094

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	1.720147
Cl2	C19	1.720272
Cl3	C23	1.722976
O4	C15	1.343331
O4	C12	1.426858
O5	C13	1.207502
N6	C9	1.457782
N6	C13	1.353817
N6	C10	1.453190
N7	C13	1.418084
N7	C17	1.365124
N7	C16	1.378901
N8	C20	1.367610
N8	C17	1.295688
C9	H25	1.091235
C9	H24	1.086752
C9	C11	1.525724
C10	H26	1.090191
C10	C12	1.512555
C10	H27	1.091116
C11	H28	1.093819
C11	H29	1.093146
C11	C14	1.521437
C12	H31	1.095242
C12	H30	1.093167
C14	H34	1.090657
C14	H33	1.089643
C14	H32	1.091140
C15	C19	1.393112
C15	C18	1.392994
C16	C20	1.359153
C16	H35	1.076137
C17	H36	1.078616
C18	C21	1.384398
C19	C22	1.384633
C20	H37	1.078247
C21	H38	1.080301
C21	C23	1.384701
C22	C23	1.384599
C22	H39	1.080369

Total SCF energy

	Value	Units
Total Energy	-2276.64132193	Eh
Nuclear Repulsion	2411.66259851	Eh
Electronic Energy	-4688.30392043	Eh
One Electron Energy	-7921.90095806	Eh
Two Electron Energy	3233.59703763	Eh
Potential Energy	-4547.52073549	Eh
Kinetic Energy	2270.87941356	Eh
Virial Ratio	2.00253730
Dispersion correction	-0.023190054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.70649	46.14509	0.43860
y	-4.50204	2.76476	-1.73729
z	3.96866	-4.61330	-0.64464
μ [Debye]			4.84017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64132193	Eh
Final Single Point Energy	-2276.66451198
Nuclear Repulsion	2411.66259851	Eh
Dispersion correction	-0.023190054	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License