prochloraz_CONF208_gas

Title:	prochloraz_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210828
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_CONF208_gas
Cl	0.485964	1.490061	-0.018135
Cl	1.943495	-3.384086	-1.721335
Cl	5.509227	0.626360	-1.684677
O	0.096812	-1.351918	-0.675690
O	-1.266049	-0.206847	2.923106
N	-2.240655	-0.546420	0.911847
N	-2.560047	1.466268	2.111981
N	-2.670634	3.580448	2.738467
C	-2.798018	-0.036014	-0.334900
C	-1.654472	-1.875969	0.870768
C	-4.175152	-0.599961	-0.663209
C	-0.159430	-1.894953	0.621911
C	-1.974223	0.178252	2.022600
C	-4.708919	-0.028071	-1.968069
C	1.346489	-0.905441	-0.885398
C	-3.832886	1.902484	1.809102
C	-1.919008	2.527137	2.689630
C	1.688114	0.421018	-0.628702
C	2.338722	-1.743704	-1.388454
C	-3.871104	3.201374	2.204970
C	2.962191	0.904905	-0.872912
C	3.619766	-1.285115	-1.643917
C	3.918811	0.040085	-1.376613
H	-2.835461	1.051361	-0.299948
H	-2.103987	-0.280120	-1.140476
H	-2.163468	-2.444363	0.091174
H	-1.843450	-2.393782	1.811972
H	-4.873214	-0.389831	0.150883
H	-4.123982	-1.689722	-0.735179
H	0.362269	-1.321544	1.389805
H	0.195959	-2.929400	0.668740
H	-4.041529	-0.250332	-2.801911
H	-5.686385	-0.442625	-2.210844
H	-4.815073	1.056385	-1.912761
H	-4.588901	1.262052	1.392211
H	-0.900751	2.452718	3.036879
H	-4.703475	3.883973	2.141803
H	3.201447	1.938477	-0.669172
H	4.370448	-1.954032	-2.039044

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	1.720700
Cl2	C19	1.719845
Cl3	C23	1.722801
O4	C12	1.429796
O4	C15	1.343507
O5	C13	1.208604
N6	C9	1.457925
N6	C10	1.453616
N6	C13	1.352741
N7	C13	1.417803
N7	C16	1.379181
N7	C17	1.367499
N8	C20	1.367276
N8	C17	1.294910
C9	C11	1.523916
C9	H25	1.090972
C9	H24	1.088581
C10	C12	1.515731
C10	H26	1.090832
C10	H27	1.090737
C11	C14	1.521389
C11	H29	1.093333
C11	H28	1.092790
C12	H31	1.094794
C12	H30	1.091159
C14	H34	1.091042
C14	H32	1.090918
C14	H33	1.089144
C15	C18	1.393590
C15	C19	1.392938
C16	C20	1.358414
C16	H35	1.074946
C17	H36	1.078410
C18	C21	1.384578
C19	C22	1.384427
C20	H37	1.078320
C21	C23	1.384467
C21	H38	1.080289
C22	C23	1.384570
C22	H39	1.080323

Total SCF energy

	Value	Units
Total Energy	-2276.64215465	Eh
Nuclear Repulsion	2424.51823116	Eh
Electronic Energy	-4701.16038581	Eh
One Electron Energy	-7947.60102918	Eh
Two Electron Energy	3246.44064337	Eh
Potential Energy	-4547.51893573	Eh
Kinetic Energy	2270.87678108	Eh
Virial Ratio	2.00253883
Dispersion correction	-0.022942473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.49447	42.99770	-0.49677
y	-0.60677	-0.71647	-1.32324
z	3.61562	-4.92068	-1.30506
μ [Debye]			4.88986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64215465	Eh
Final Single Point Energy	-2276.66509713
Nuclear Repulsion	2424.51823116	Eh
Dispersion correction	-0.022942473	Eh

Report data

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