prochloraz_CONF179_gas

Title:	prochloraz_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210834
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_CONF179_gas
Cl	2.779207	-2.609389	1.518930
Cl	0.137969	-0.019702	-2.394985
Cl	5.019806	1.603730	-0.901701
O	0.435493	-1.989272	-0.283560
O	-1.939343	0.056919	2.441006
N	-2.175331	-0.664415	0.302961
N	-2.457548	1.605752	0.867179
N	-3.202765	3.671847	1.072294
C	-3.022578	-0.616905	-0.885690
C	-1.742148	-1.989480	0.720772
C	-4.405518	-1.226076	-0.673506
C	-0.251695	-2.098636	0.964483
C	-2.178962	0.280723	1.278330
C	-5.239030	-0.515459	0.382618
C	1.495980	-1.179368	-0.381605
C	-2.015791	2.293852	-0.243542
C	-3.149904	2.504306	1.629688
C	2.650813	-1.312705	0.392079
C	1.498813	-0.174946	-1.351723
C	-2.488819	3.557997	-0.089522
C	3.732145	-0.459260	0.246703
C	2.573134	0.678346	-1.528244
C	3.680361	0.537836	-0.710014
H	-3.135334	0.411192	-1.220441
H	-2.496128	-1.143191	-1.682753
H	-2.020335	-2.694501	-0.062871
H	-2.259868	-2.305642	1.630117
H	-4.318549	-2.287715	-0.425070
H	-4.921838	-1.189297	-1.636340
H	0.084334	-1.338346	1.671549
H	-0.044426	-3.076301	1.404007
H	-4.813153	-0.619679	1.381340
H	-5.333596	0.550339	0.169230
H	-6.245537	-0.930927	0.424277
H	-1.388103	1.844233	-0.993056
H	-3.596072	2.225585	2.571145
H	-2.345738	4.398990	-0.748920
H	4.607639	-0.586055	0.866932
H	2.539085	1.445976	-2.287609

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	1.722692
Cl2	C19	1.721741
Cl3	C23	1.722494
O4	C12	1.428915
O4	C15	1.337980
O5	C13	1.208024
N6	C9	1.460471
N6	C10	1.455339
N6	C13	1.358177
N7	C13	1.415047
N7	C16	1.379251
N7	C17	1.366812
N8	C20	1.368392
N8	C17	1.294849
C9	C11	1.525986
C9	H25	1.090613
C9	H24	1.087086
C10	C12	1.514186
C10	H27	1.093115
C10	H26	1.090201
C11	C14	1.521551
C11	H28	1.093783
C11	H29	1.093155
C12	H31	1.091774
C12	H30	1.091283
C14	H33	1.091056
C14	H32	1.090724
C14	H34	1.089681
C15	C18	1.396426
C15	C19	1.396424
C16	C20	1.358507
C16	H35	1.076067
C17	H36	1.078468
C18	C21	1.385201
C19	C22	1.383269
C20	H37	1.078215
C21	C23	1.382819
C21	H38	1.080394
C22	C23	1.383906
C22	H39	1.080301

Total SCF energy

	Value	Units
Total Energy	-2276.63914684	Eh
Nuclear Repulsion	2449.83923803	Eh
Electronic Energy	-4726.47838487	Eh
One Electron Energy	-7998.16064554	Eh
Two Electron Energy	3271.68226066	Eh
Potential Energy	-4547.51087379	Eh
Kinetic Energy	2270.87172695	Eh
Virial Ratio	2.00253974
Dispersion correction	-0.023845247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.35046	44.17635	-0.17411
y	-3.45951	1.99401	-1.46551
z	3.39767	-4.33104	-0.93337
μ [Debye]			4.43848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63914684	Eh
Final Single Point Energy	-2276.66299209
Nuclear Repulsion	2449.83923803	Eh
Dispersion correction	-0.023845247	Eh

Report data

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