prochloraz_CONF738_gas

Title:	prochloraz_CONF738_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210768
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_CONF738_gas
Cl	1.054838	-2.879543	-0.737357
Cl	1.073831	2.295580	0.634652
Cl	5.464471	0.079470	-1.520659
O	-0.078378	-0.367569	0.284010
O	-3.564412	-0.146745	-0.944663
N	-2.730600	-0.329264	1.158166
N	-2.560928	1.684489	-0.055853
N	-1.817936	3.541823	-0.983712
C	-3.353807	-1.640134	1.304769
C	-1.629677	0.002968	2.039841
C	-2.721386	-2.792190	0.527517
C	-0.310341	-0.646500	1.658009
C	-2.982061	0.330076	-0.004635
C	-3.538076	-4.065296	0.697426
C	1.205895	-0.277354	-0.103316
C	-2.742753	2.686431	0.872064
C	-2.013948	2.272499	-1.157675
C	1.881007	-1.375885	-0.626803
C	1.892543	0.931808	-0.013434
C	-2.277627	3.815493	0.273830
C	3.188774	-1.277882	-1.072057
C	3.200375	1.055652	-0.450300
C	3.836138	-0.057703	-0.974264
H	-3.354884	-1.872298	2.373438
H	-4.400359	-1.547983	1.008729
H	-1.890936	-0.305327	3.054849
H	-1.479181	1.078738	2.068769
H	-1.699457	-2.971736	0.865155
H	-2.659277	-2.528474	-0.527492
H	0.478967	-0.223452	2.288279
H	-0.320267	-1.727711	1.819825
H	-4.552841	-3.939481	0.317148
H	-3.087252	-4.895439	0.154862
H	-3.612587	-4.362044	1.745486
H	-3.222341	2.520292	1.821317
H	-1.773895	1.704683	-2.042402
H	-2.261109	4.815440	0.677346
H	3.692155	-2.141487	-1.481936
H	3.711161	2.005089	-0.380945

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	1.719234
Cl2	C19	1.717608
Cl3	C23	1.723030
O4	C12	1.421085
O4	C15	1.344439
O5	C13	1.204219
N6	C9	1.458856
N6	C10	1.449055
N6	C13	1.360172
N7	C13	1.419299
N7	C16	1.377671
N7	C17	1.363435
N8	C20	1.366610
N8	C17	1.296097
C9	C11	1.526863
C9	H24	1.093597
C9	H25	1.091514
C10	C12	1.519293
C10	H26	1.092494
C10	H27	1.086631
C11	C14	1.522055
C11	H28	1.091135
C11	H29	1.089242
C12	H30	1.095088
C12	H31	1.093298
C14	H34	1.091806
C14	H32	1.090958
C14	H33	1.089383
C15	C19	1.393426
C15	C18	1.391612
C16	C20	1.359782
C16	H35	1.076424
C17	H36	1.078324
C18	C21	1.384959
C19	C22	1.384418
C20	H37	1.078421
C21	C23	1.384731
C21	H38	1.080373
C22	C23	1.385024
C22	H39	1.080344

Total SCF energy

	Value	Units
Total Energy	-2276.63668310	Eh
Nuclear Repulsion	2479.90782954	Eh
Electronic Energy	-4756.54451264	Eh
One Electron Energy	-8058.78829864	Eh
Two Electron Energy	3302.24378600	Eh
Potential Energy	-4547.51917991	Eh
Kinetic Energy	2270.88249681	Eh
Virial Ratio	2.00253390
Dispersion correction	-0.024438856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.32397	35.76213	0.43816
y	-13.25902	12.15519	-1.10383
z	15.57639	-13.56975	2.00664
μ [Debye]			5.92683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.6366831	Eh
Final Single Point Energy	-2276.66112196
Nuclear Repulsion	2479.90782954	Eh
Dispersion correction	-0.024438856	Eh

Report data

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