prochloraz_CONF177_gas

Title:	prochloraz_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210835
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_CONF177_gas
Cl	2.403197	-2.865515	-1.684038
Cl	0.681598	0.367602	2.262065
Cl	5.061686	1.638124	-0.551086
O	0.528274	-1.921542	0.486782
O	-2.475547	-0.313764	-1.902367
N	-2.187272	-0.663372	0.320263
N	-2.665583	1.481717	-0.525740
N	-2.361146	3.558779	0.153605
C	-2.738061	-0.413996	1.650309
C	-1.824053	-2.043936	0.034688
C	-4.117426	-1.030523	1.865403
C	-0.429714	-2.208381	-0.533607
C	-2.447022	0.104193	-0.769699
C	-5.190340	-0.479978	0.937221
C	1.567076	-1.125501	0.207054
C	-3.529433	2.264358	-1.257566
C	-1.976075	2.331206	0.298910
C	2.515025	-1.403147	-0.779730
C	1.772005	0.022146	0.975313
C	-3.338636	3.530346	-0.804945
C	3.584440	-0.557929	-1.025692
C	2.841154	0.873218	0.760422
C	3.733743	0.581399	-0.256245
H	-2.028599	-0.811822	2.376531
H	-2.795945	0.655344	1.835233
H	-2.530916	-2.501020	-0.662839
H	-1.889156	-2.606204	0.966240
H	-4.395442	-0.837917	2.905006
H	-4.066185	-2.118784	1.769617
H	-0.310028	-3.243990	-0.857716
H	-0.285715	-1.568250	-1.405448
H	-5.255488	0.607464	0.999716
H	-5.007178	-0.743591	-0.105321
H	-6.169115	-0.882666	1.197225
H	-4.181042	1.849750	-2.006497
H	-1.185006	1.988569	0.948231
H	-3.847199	4.427617	-1.118829
H	4.296603	-0.799292	-1.801411
H	2.966352	1.754990	1.371923

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	1.723020
Cl2	C19	1.721644
Cl3	C23	1.722507
O4	C12	1.428710
O4	C15	1.338297
O5	C13	1.207658
N6	C9	1.461020
N6	C10	1.455829
N6	C13	1.358176
N7	C13	1.415930
N7	C16	1.376348
N7	C17	1.370073
N8	C20	1.369348
N8	C17	1.294731
C9	C11	1.526112
C9	H24	1.090413
C9	H25	1.086755
C10	C12	1.514656
C10	H26	1.093218
C10	H27	1.090033
C11	C14	1.521764
C11	H29	1.093669
C11	H28	1.093236
C12	H30	1.091722
C12	H31	1.091151
C14	H32	1.091183
C14	H33	1.090841
C14	H34	1.089844
C15	C18	1.396223
C15	C19	1.396177
C16	C20	1.357938
C16	H35	1.075821
C17	H36	1.079263
C18	C21	1.385113
C19	C22	1.383323
C20	H37	1.078079
C21	C23	1.382899
C21	H38	1.080357
C22	C23	1.384011
C22	H39	1.080338

Total SCF energy

	Value	Units
Total Energy	-2276.63898366	Eh
Nuclear Repulsion	2449.07787331	Eh
Electronic Energy	-4725.71685697	Eh
One Electron Energy	-7996.79917639	Eh
Two Electron Energy	3271.08231941	Eh
Potential Energy	-4547.50458774	Eh
Kinetic Energy	2270.86560408	Eh
Virial Ratio	2.00254237
Dispersion correction	-0.023770209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.55378	44.98896	-0.56482
y	-3.25507	1.95285	-1.30222
z	5.96726	-5.37883	0.58843
μ [Debye]			3.90565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63898366	Eh
Final Single Point Energy	-2276.66275387
Nuclear Repulsion	2449.07787331	Eh
Dispersion correction	-0.023770209	Eh

Report data

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