prochloraz_CONF698_gas

Title:	prochloraz_CONF698_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210769
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_CONF698_gas
Cl	0.318214	-0.979612	-2.274281
Cl	2.747572	-0.427871	2.469116
Cl	5.677690	-1.022838	-1.987740
O	0.463986	-0.649577	0.637419
O	-4.696049	0.400468	-0.142190
N	-2.527799	0.115212	0.475110
N	-3.475847	2.264674	0.290382
N	-2.716214	4.313868	-0.024048
C	-2.645666	-1.323725	0.241115
C	-1.475901	0.552337	1.378005
C	-3.320577	-2.087196	1.374331
C	-0.089249	0.657253	0.772778
C	-3.631885	0.855679	0.191959
C	-3.385961	-3.576114	1.065497
C	1.663727	-0.708292	0.031105
C	-4.468596	3.120765	0.707378
C	-2.451140	3.053667	-0.156311
C	1.763318	-0.876230	-1.347867
C	2.845032	-0.628136	0.764390
C	-3.969102	4.370508	0.523443
C	2.990569	-0.979506	-1.980327
C	4.084997	-0.727449	0.156702
C	4.142464	-0.898865	-1.216161
H	-3.201188	-1.473113	-0.684270
H	-1.644167	-1.714658	0.070990
H	-1.426597	-0.133287	2.229573
H	-1.732182	1.523760	1.796189
H	-4.326594	-1.695661	1.530975
H	-2.771432	-1.936592	2.308242
H	-0.121167	1.154763	-0.200760
H	0.538759	1.258400	1.438696
H	-3.965566	-3.767297	0.161386
H	-2.390685	-3.997455	0.915546
H	-3.856996	-4.127437	1.878401
H	-5.408882	2.762421	1.087312
H	-1.561593	2.644775	-0.607941
H	-4.443197	5.311075	0.752550
H	3.043628	-1.116587	-3.050552
H	4.988233	-0.667868	0.746303

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	1.719667
Cl2	C19	1.719214
Cl3	C23	1.722679
O4	C12	1.425551
O4	C15	1.345527
O5	C13	1.204706
N6	C9	1.462596
N6	C10	1.453543
N6	C13	1.359217
N7	C13	1.421021
N7	C16	1.375619
N7	C17	1.368236
N8	C20	1.368460
N8	C17	1.294552
C9	C11	1.523998
C9	H24	1.089614
C9	H25	1.088472
C10	C12	1.516612
C10	H26	1.094385
C10	H27	1.088219
C11	C14	1.522015
C11	H29	1.093815
C11	H28	1.090829
C12	H31	1.095088
C12	H30	1.093760
C14	H33	1.091141
C14	H32	1.090830
C14	H34	1.089332
C15	C18	1.392726
C15	C19	1.392700
C16	C20	1.358375
C16	H35	1.075592
C17	H36	1.078173
C18	C21	1.384491
C19	C22	1.384435
C20	H37	1.077925
C21	C23	1.384671
C21	H38	1.080272
C22	C23	1.384716
C22	H39	1.080284

Total SCF energy

	Value	Units
Total Energy	-2276.63997400	Eh
Nuclear Repulsion	2363.02643631	Eh
Electronic Energy	-4639.66641031	Eh
One Electron Energy	-7824.24567603	Eh
Two Electron Energy	3184.57926572	Eh
Potential Energy	-4547.50968345	Eh
Kinetic Energy	2270.86970946	Eh
Virial Ratio	2.00254099
Dispersion correction	-0.021308469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.26516	39.13597	0.87081
y	-2.52264	1.71315	-0.80949
z	12.28685	-11.59598	0.69087
μ [Debye]			3.49521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.639974	Eh
Final Single Point Energy	-2276.66128247
Nuclear Repulsion	2363.02643631	Eh
Dispersion correction	-0.021308469	Eh

Report data

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