prochloraz_CONF481_gas

Title:	prochloraz_CONF481_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210783
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_CONF481_gas
Cl	1.460710	0.037649	1.982795
Cl	1.575638	-2.002549	-2.972379
Cl	6.071302	-1.809830	-0.045399
O	0.335750	-0.808276	-0.609908
O	-1.973781	2.812332	-0.495307
N	-2.514118	0.610907	-0.561708
N	-3.911114	2.178677	0.505788
N	-6.063074	2.353184	0.964002
C	-3.043803	-0.546645	0.158921
C	-1.500517	0.403026	-1.584608
C	-2.261359	-0.970235	1.398113
C	-0.044771	0.455834	-1.158957
C	-2.716704	1.905470	-0.207010
C	-2.176105	0.089678	2.485243
C	1.658211	-1.008118	-0.482464
C	-4.025186	3.119357	1.502210
C	-5.184454	1.768484	0.214943
C	2.337455	-0.675945	0.687023
C	2.392800	-1.583377	-1.517803
C	-5.352367	3.189900	1.781953
C	3.692125	-0.922010	0.835767
C	3.747809	-1.838528	-1.396410
C	4.384972	-1.499799	-0.214467
H	-4.076559	-0.363198	0.445907
H	-3.072073	-1.373701	-0.552373
H	-1.638284	1.166134	-2.351337
H	-1.693725	-0.559140	-2.062571
H	-1.260582	-1.294944	1.119136
H	-2.770477	-1.853930	1.793324
H	0.558556	0.665371	-2.047936
H	0.130036	1.257253	-0.438508
H	-1.678867	-0.313378	3.367363
H	-1.594043	0.955535	2.166453
H	-3.161554	0.441136	2.794498
H	-3.168599	3.627488	1.908609
H	-5.398536	1.072683	-0.581729
H	-5.839628	3.800673	2.524558
H	4.196155	-0.661185	1.755039
H	4.294117	-2.290373	-2.211610

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	1.719571
Cl2	C19	1.720247
Cl3	C23	1.722908
O4	C12	1.429764
O4	C15	1.343533
O5	C13	1.207248
N6	C9	1.462805
N6	C10	1.454966
N6	C13	1.357477
N7	C13	1.417511
N7	C16	1.375045
N7	C17	1.369030
N8	C20	1.369030
N8	C17	1.294193
C9	C11	1.525531
C9	H25	1.091219
C9	H24	1.087474
C10	C12	1.517618
C10	H27	1.091577
C10	H26	1.090498
C11	C14	1.520702
C11	H29	1.093759
C11	H28	1.088494
C12	H30	1.094620
C12	H31	1.091731
C14	H34	1.090995
C14	H33	1.090932
C14	H32	1.089879
C15	C19	1.393725
C15	C18	1.392627
C16	C20	1.358176
C16	H35	1.075685
C17	H36	1.079192
C18	C21	1.384848
C19	C22	1.384156
C20	H37	1.077928
C21	C23	1.384510
C21	H38	1.080341
C22	C23	1.384812
C22	H39	1.080355

Total SCF energy

	Value	Units
Total Energy	-2276.63791311	Eh
Nuclear Repulsion	2385.00063179	Eh
Electronic Energy	-4661.63854490	Eh
One Electron Energy	-7868.53116619	Eh
Two Electron Energy	3206.89262129	Eh
Potential Energy	-4547.50759412	Eh
Kinetic Energy	2270.86968101	Eh
Virial Ratio	2.00254010
Dispersion correction	-0.023714099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.82017	37.72792	0.90775
y	9.21704	-10.24294	-1.02590
z	8.64948	-8.88073	-0.23125
μ [Debye]			3.53114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63791311	Eh
Final Single Point Energy	-2276.66162721
Nuclear Repulsion	2385.00063179	Eh
Dispersion correction	-0.023714099	Eh

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