prochloraz_CONF222_gas

Title:	prochloraz_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210826
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_CONF222_gas
Cl	2.917688	-2.609970	1.397949
Cl	-0.043608	-0.018516	-2.275559
Cl	4.986120	1.536479	-1.279220
O	0.429527	-1.977053	-0.187180
O	-1.784332	0.114528	2.714015
N	-2.110280	-0.612085	0.587995
N	-2.437136	1.645504	1.169294
N	-2.402732	3.583763	0.114892
C	-3.036048	-0.570923	-0.541353
C	-1.654914	-1.934157	0.995693
C	-4.458622	-0.965701	-0.164336
C	-0.150272	-2.048488	1.116469
C	-2.091440	0.330555	1.567163
C	-5.374440	-0.975894	-1.379056
C	1.486170	-1.182237	-0.393611
C	-3.097083	2.544184	1.976780
C	-2.024885	2.346657	0.066686
C	2.706311	-1.325560	0.269548
C	1.410114	-0.186453	-1.369420
C	-3.081604	3.718740	1.296193
C	3.782044	-0.491846	0.011987
C	2.475437	0.648020	-1.656689
C	3.653870	0.496325	-0.946918
H	-3.043791	0.416813	-0.995228
H	-2.641739	-1.243677	-1.303873
H	-2.004299	-2.653450	0.254696
H	-2.095337	-2.223909	1.952728
H	-4.839632	-0.263245	0.582061
H	-4.459998	-1.951275	0.309839
H	0.246278	-1.270100	1.771363
H	0.089781	-3.014647	1.564894
H	-5.037586	-1.695180	-2.127167
H	-6.393155	-1.243911	-1.102271
H	-5.411722	0.004170	-1.856669
H	-3.504987	2.261811	2.931148
H	-1.423553	1.899074	-0.709673
H	-3.520248	4.658378	1.590449
H	4.710676	-0.626465	0.547501
H	2.379837	1.410468	-2.416100

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	1.722695
Cl2	C19	1.721220
Cl3	C23	1.722566
O4	C12	1.428555
O4	C15	1.338223
O5	C13	1.206753
N6	C9	1.460879
N6	C10	1.456520
N6	C13	1.359299
N7	C13	1.416650
N7	C16	1.376659
N7	C17	1.370150
N8	C20	1.369145
N8	C17	1.294420
C9	C11	1.523715
C9	H25	1.090649
C9	H24	1.087053
C10	C12	1.513805
C10	H27	1.092632
C10	H26	1.090197
C11	C14	1.521306
C11	H29	1.093709
C11	H28	1.093491
C12	H31	1.091867
C12	H30	1.091799
C14	H32	1.091106
C14	H34	1.090885
C14	H33	1.089139
C15	C19	1.396271
C15	C18	1.396089
C16	C20	1.357579
C16	H35	1.075611
C17	H36	1.079196
C18	C21	1.385142
C19	C22	1.383395
C20	H37	1.077921
C21	C23	1.382899
C21	H38	1.080396
C22	C23	1.384012
C22	H39	1.080357

Total SCF energy

	Value	Units
Total Energy	-2276.63919862	Eh
Nuclear Repulsion	2432.19603223	Eh
Electronic Energy	-4708.83523085	Eh
One Electron Energy	-7963.00483726	Eh
Two Electron Energy	3254.16960640	Eh
Potential Energy	-4547.51143549	Eh
Kinetic Energy	2270.87223687	Eh
Virial Ratio	2.00253954
Dispersion correction	-0.022641509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.53197	44.87724	-0.65473
y	-3.59534	2.22326	-1.37208
z	3.83430	-4.03060	-0.19630
μ [Debye]			3.89633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63919862	Eh
Final Single Point Energy	-2276.66184013
Nuclear Repulsion	2432.19603223	Eh
Dispersion correction	-0.022641509	Eh

Report data

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