prochloraz_CONF169_gas

Title:	prochloraz_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435000
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF169_gas
Cl	-0.077375	-0.143450	-2.524554
Cl	2.838107	-2.544328	1.307853
Cl	4.611057	1.951513	-0.994912
O	0.434148	-2.117558	-0.454966
O	-1.703317	-0.212433	2.500655
N	-2.116487	-0.733474	0.327331
N	-2.191493	1.491960	1.084125
N	-1.997732	3.471528	0.129168
C	-3.099361	-0.556838	-0.740720
C	-1.731670	-2.111227	0.600925
C	-4.476155	-1.122097	-0.403818
C	-0.241078	-2.307816	0.789187
C	-1.995141	0.122932	1.378193
C	-5.141642	-0.455863	0.791526
C	1.401698	-1.197015	-0.539910
C	-2.697309	2.409204	1.977057
C	-1.769271	2.204898	-0.007398
C	1.295093	-0.175968	-1.485697
C	2.570687	-1.232748	0.223263
C	-2.586836	3.612165	1.357688
C	2.271942	0.791303	-1.640625
C	3.555722	-0.267263	0.098092
C	3.392064	0.745948	-0.829088
H	-3.199770	0.497997	-0.983231
H	-2.701660	-1.039859	-1.633558
H	-2.059088	-2.719791	-0.242303
H	-2.240091	-2.497041	1.489370
H	-4.414145	-2.201850	-0.241648
H	-5.099970	-0.992194	-1.292075
H	0.143803	-1.641206	1.561363
H	-0.065807	-3.332617	1.122554
H	-4.613659	-0.659980	1.723727
H	-5.193511	0.626999	0.668070
H	-6.160592	-0.820151	0.919784
H	-3.080425	2.118760	2.939193
H	-1.277124	1.737201	-0.846111
H	-2.895129	4.576540	1.727700
H	2.153009	1.571588	-2.378319
H	4.444790	-0.319447	0.709719

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	1.721613
Cl2	C19	1.722815
Cl3	C23	1.722448
O4	C15	1.338196
O4	C12	1.428301
O5	C13	1.207291
N6	C13	1.361054
N6	C9	1.462181
N6	C10	1.456414
N7	C13	1.413955
N7	C16	1.376413
N7	C17	1.370392
N8	C20	1.369702
N8	C17	1.294294
C9	H24	1.087001
C9	H25	1.090245
C9	C11	1.525969
C10	C12	1.515241
C10	H27	1.093928
C10	H26	1.090223
C11	H28	1.093623
C11	H29	1.093170
C11	C14	1.521706
C12	H30	1.090302
C12	H31	1.091820
C14	H33	1.091110
C14	H32	1.090609
C14	H34	1.089686
C15	C19	1.396512
C15	C18	1.395856
C16	C20	1.357548
C16	H35	1.075566
C17	H36	1.079068
C18	C21	1.383420
C19	C22	1.384963
C20	H37	1.077948
C21	H38	1.080362
C21	C23	1.383952
C22	C23	1.383128
C22	H39	1.080395

Total SCF energy

	Value	Units
Total Energy	-2276.63889072	Eh
Nuclear Repulsion	2474.13817455	Eh
Electronic Energy	-4750.77706527	Eh
One Electron Energy	-8046.97820736	Eh
Two Electron Energy	3296.20114209	Eh
Potential Energy	-4547.50878184	Eh
Kinetic Energy	2270.86989112	Eh
Virial Ratio	2.00254044
Dispersion correction	-0.024310764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.11371	43.26999	-0.84372
y	-3.69331	2.43527	-1.25803
z	7.92639	-8.13981	-0.21343
μ [Debye]			3.88826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63889072	Eh
Final Single Point Energy	-2276.66320149
Nuclear Repulsion	2474.13817455	Eh
Dispersion correction	-0.024310764	Eh

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