prochloraz_CONF504_gas

Title:	prochloraz_CONF504_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210779
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_CONF504_gas
Cl	0.120355	0.955856	-1.788746
Cl	2.494897	-2.745829	1.266799
Cl	5.447295	0.319339	-2.004161
O	0.239312	-1.226448	0.161690
O	-3.063794	1.333412	-1.036536
N	-2.514751	-0.372243	0.360707
N	-2.557591	1.851084	1.118762
N	-1.959346	3.737866	2.091260
C	-2.809022	-1.348810	-0.689338
C	-1.695119	-0.797114	1.484354
C	-4.289234	-1.696633	-0.763600
C	-0.217414	-0.516651	1.306059
C	-2.736436	0.927301	0.049170
C	-4.831151	-2.303068	0.522108
C	1.440814	-0.853866	-0.315256
C	-3.111236	1.835379	2.379440
C	-1.893603	3.037130	1.002192
C	1.551791	0.164696	-1.259231
C	2.608484	-1.487256	0.101099
C	-2.726576	3.006680	2.953819
C	2.776871	0.532448	-1.788836
C	3.845773	-1.140275	-0.414722
C	3.915394	-0.126246	-1.355244
H	-2.456648	-0.970683	-1.648672
H	-2.226983	-2.244833	-0.475983
H	-1.854946	-1.866882	1.619203
H	-2.008362	-0.328480	2.415662
H	-4.421936	-2.400794	-1.589127
H	-4.860890	-0.806276	-1.032809
H	-0.045942	0.558543	1.191416
H	0.322428	-0.844871	2.201267
H	-4.747499	-1.608875	1.359745
H	-5.885004	-2.561555	0.423149
H	-4.295319	-3.215571	0.792057
H	-3.753358	1.042118	2.722381
H	-1.373826	3.310526	0.097211
H	-2.970047	3.369309	3.939622
H	2.838891	1.321511	-2.524194
H	4.738282	-1.649850	-0.081626

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	1.719107
Cl2	C19	1.719234
Cl3	C23	1.722312
O4	C12	1.421967
O4	C15	1.345326
O5	C13	1.204511
N6	C9	1.463856
N6	C10	1.454268
N6	C13	1.354627
N7	C13	1.424566
N7	C16	1.376982
N7	C17	1.364248
N8	C20	1.366486
N8	C17	1.296697
C9	C11	1.522341
C9	H24	1.089711
C9	H25	1.089563
C10	C12	1.514616
C10	H26	1.090015
C10	H27	1.088611
C11	C14	1.521342
C11	H28	1.093136
C11	H29	1.091787
C12	H31	1.095698
C12	H30	1.094800
C14	H34	1.092085
C14	H32	1.091117
C14	H33	1.089594
C15	C18	1.393152
C15	C19	1.392116
C16	C20	1.360081
C16	H35	1.076658
C17	H36	1.078844
C18	C21	1.384393
C19	C22	1.384685
C20	H37	1.078233
C21	C23	1.384960
C21	H38	1.080379
C22	C23	1.384805
C22	H39	1.080367

Total SCF energy

	Value	Units
Total Energy	-2276.63873559	Eh
Nuclear Repulsion	2438.00090855	Eh
Electronic Energy	-4714.63964414	Eh
One Electron Energy	-7974.51997590	Eh
Two Electron Energy	3259.88033177	Eh
Potential Energy	-4547.52123957	Eh
Kinetic Energy	2270.88250398	Eh
Virial Ratio	2.00253480
Dispersion correction	-0.023607600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.17801	42.27884	0.10083
y	-6.47338	4.77415	-1.69923
z	12.38521	-11.78179	0.60342
μ [Debye]			4.59050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63873559	Eh
Final Single Point Energy	-2276.66234319
Nuclear Repulsion	2438.00090855	Eh
Dispersion correction	-0.023607600	Eh

Report data

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