prochloraz_CONF236_gas

Title:	prochloraz_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434987
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_CONF236_gas
Cl	3.023724	0.048505	2.035412
Cl	0.176112	-1.508457	-2.244817
Cl	5.275638	-3.068213	-1.703669
O	0.629205	-0.137298	0.312303
O	-1.470663	3.177457	1.565402
N	-1.886233	1.505734	0.097049
N	-3.520475	2.211203	1.648730
N	-5.720311	2.118850	1.817835
C	-2.534578	0.232867	-0.207114
C	-0.607328	1.767367	-0.544492
C	-3.169330	0.173709	-1.590633
C	0.611913	1.293369	0.226679
C	-2.215289	2.340653	1.112401
C	-3.813053	-1.182733	-1.837230
C	1.708013	-0.780435	-0.154346
C	-3.826229	2.465499	2.966998
C	-4.716494	2.027435	1.006699
C	2.916970	-0.796506	0.542171
C	1.646894	-1.497428	-1.348613
C	-5.178489	2.382040	3.047539
C	4.019206	-1.492880	0.076529
C	2.730767	-2.211639	-1.830381
C	3.913924	-2.194587	-1.112114
H	-1.787118	-0.557364	-0.125718
H	-3.280594	0.017333	0.556190
H	-0.500695	2.841664	-0.700793
H	-0.621051	1.304274	-1.531102
H	-2.413005	0.362160	-2.356797
H	-3.912910	0.966393	-1.704325
H	1.507813	1.657480	-0.285392
H	0.613121	1.702648	1.235738
H	-4.607840	-1.383231	-1.117241
H	-4.251168	-1.236393	-2.832901
H	-3.082218	-1.988722	-1.754716
H	-3.065648	2.671505	3.698897
H	-4.785470	1.865714	-0.056781
H	-5.797005	2.498725	3.922569
H	4.942250	-1.488848	0.637982
H	2.653445	-2.761640	-2.757027

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	1.719072
Cl2	C19	1.722354
Cl3	C23	1.722621
O4	C15	1.339856
O4	C12	1.433331
O5	C13	1.208271
N6	C13	1.355104
N6	C9	1.460499
N6	C10	1.454519
N7	C13	1.417010
N7	C17	1.369831
N7	C16	1.376947
N8	C20	1.369311
N8	C17	1.293811
C9	H24	1.090773
C9	C11	1.523330
C9	H25	1.088865
C10	C12	1.518528
C10	H26	1.090832
C10	H27	1.089974
C11	H29	1.092788
C11	C14	1.521553
C11	H28	1.092954
C12	H31	1.088903
C12	H30	1.094272
C14	H34	1.091122
C14	H33	1.089121
C14	H32	1.090995
C15	C19	1.394306
C15	C18	1.395339
C16	H35	1.075452
C16	C20	1.357225
C17	H36	1.077915
C18	C21	1.384443
C19	C22	1.384550
C20	H37	1.077894
C21	H38	1.080396
C21	C23	1.384323
C22	H39	1.080348
C22	C23	1.384218

Total SCF energy

	Value	Units
Total Energy	-2276.64004985	Eh
Nuclear Repulsion	2364.71099320	Eh
Electronic Energy	-4641.35104305	Eh
One Electron Energy	-7827.75453196	Eh
Two Electron Energy	3186.40348891	Eh
Potential Energy	-4547.50727266	Eh
Kinetic Energy	2270.86722281	Eh
Virial Ratio	2.00254212
Dispersion correction	-0.022098977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.09128	39.13478	1.04351
y	12.02975	-12.73840	-0.70865
z	-2.56375	1.56937	-0.99438
μ [Debye]			4.08264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64004985	Eh
Final Single Point Energy	-2276.66214883
Nuclear Repulsion	2364.7109932	Eh
Dispersion correction	-0.022098977	Eh

Report data

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