prochloraz_CONF267_gas

Title:	prochloraz_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210813
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_CONF267_gas
Cl	1.047651	1.741105	0.128848
Cl	1.875661	-3.494188	-0.662151
Cl	6.034615	-0.101351	-0.603633
O	0.288536	-1.088045	-0.138864
O	-2.796289	1.231575	-1.639150
N	-2.404417	-0.261242	0.019147
N	-2.979209	1.968789	0.501094
N	-3.923850	3.775785	1.342515
C	-2.756271	-0.777190	1.336489
C	-1.928474	-1.229759	-0.954356
C	-4.045045	-1.593567	1.336014
C	-0.483831	-0.995980	-1.334140
C	-2.726776	0.961376	-0.464147
C	-5.266505	-0.790542	0.914458
C	1.603989	-0.854026	-0.276501
C	-2.260705	2.296848	1.631239
C	-3.955139	2.915223	0.374556
C	2.125654	0.432420	-0.161329
C	2.496123	-1.896941	-0.514370
C	-2.864259	3.409633	2.126003
C	3.485298	0.677104	-0.255800
C	3.859959	-1.680750	-0.612054
C	4.340030	-0.388177	-0.484247
H	-1.919349	-1.379414	1.694121
H	-2.866991	0.044339	2.039120
H	-2.537804	-1.212623	-1.859213
H	-2.027487	-2.224864	-0.520078
H	-4.184685	-1.977172	2.350091
H	-3.938434	-2.474991	0.697331
H	-0.170027	-1.758637	-2.055139
H	-0.358395	-0.015655	-1.801863
H	-6.174623	-1.385321	1.007183
H	-5.391937	0.099142	1.533792
H	-5.202517	-0.466494	-0.125024
H	-1.384643	1.753509	1.940659
H	-4.656625	2.901829	-0.444653
H	-2.587262	3.974402	3.001691
H	3.867243	1.682854	-0.156716
H	4.532551	-2.507238	-0.789896

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	1.720160
Cl2	C19	1.719887
Cl3	C23	1.722829
O4	C12	1.426083
O4	C15	1.343177
O5	C13	1.207672
N6	C9	1.457873
N6	C10	1.453360
N6	C13	1.353619
N7	C13	1.417848
N7	C16	1.378803
N7	C17	1.365353
N8	C20	1.367718
N8	C17	1.295566
C9	C11	1.525585
C9	H24	1.091335
C9	H25	1.086673
C10	C12	1.511913
C10	H26	1.091028
C10	H27	1.090245
C11	C14	1.521356
C11	H29	1.093705
C11	H28	1.093163
C12	H30	1.095426
C12	H31	1.093406
C14	H33	1.091259
C14	H34	1.090699
C14	H32	1.089513
C15	C18	1.392962
C15	C19	1.392895
C16	C20	1.359176
C16	H35	1.076310
C17	H36	1.078594
C18	C21	1.384712
C19	C22	1.384315
C20	H37	1.078203
C21	C23	1.384767
C21	H38	1.080385
C22	C23	1.384755
C22	H39	1.080319

Total SCF energy

	Value	Units
Total Energy	-2276.64139707	Eh
Nuclear Repulsion	2410.32108428	Eh
Electronic Energy	-4686.96248135	Eh
One Electron Energy	-7919.20999477	Eh
Two Electron Energy	3232.24751342	Eh
Potential Energy	-4547.52344442	Eh
Kinetic Energy	2270.88204735	Eh
Virial Ratio	2.00253617
Dispersion correction	-0.023144289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.27709	45.77667	0.49958
y	-2.53512	0.71328	-1.82183
z	7.73970	-7.46284	0.27686
μ [Debye]			4.85298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64139707	Eh
Final Single Point Energy	-2276.66454136
Nuclear Repulsion	2410.32108428	Eh
Dispersion correction	-0.023144289	Eh

Report data

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