prochloraz_CONF456_gas

Title:	prochloraz_CONF456_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210785
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_CONF456_gas
Cl	0.522635	1.544720	-0.003996
Cl	1.884930	-3.360661	-1.694405
Cl	5.573283	0.532411	-1.497649
O	0.067774	-1.276952	-0.703202
O	-1.460942	-0.151958	2.814550
N	-2.339772	-0.438313	0.753433
N	-2.544696	1.621315	1.924779
N	-2.452067	3.737375	2.554614
C	-2.812496	0.097370	-0.520290
C	-1.767436	-1.778436	0.742687
C	-4.257084	-0.244982	-0.875861
C	-0.260967	-1.814681	0.579870
C	-2.083768	0.280601	1.872979
C	-4.565221	-1.725183	-1.050772
C	1.338118	-0.869977	-0.860627
C	-3.735670	2.202286	1.542577
C	-1.824933	2.604990	2.548358
C	1.712256	0.442838	-0.580377
C	2.320564	-1.736648	-1.333823
C	-3.649658	3.497906	1.940513
C	3.009084	0.887175	-0.774610
C	3.624007	-1.317730	-1.539033
C	3.955193	-0.004595	-1.250649
H	-2.682875	1.178239	-0.524912
H	-2.150488	-0.278151	-1.301200
H	-2.227845	-2.336360	-0.070385
H	-2.020881	-2.298324	1.667146
H	-4.480780	0.279714	-1.808544
H	-4.940605	0.166474	-0.130608
H	0.230724	-1.249691	1.373197
H	0.076060	-2.854494	0.645305
H	-5.586405	-1.861503	-1.405791
H	-3.902872	-2.193905	-1.780843
H	-4.479099	-2.273079	-0.112403
H	-4.534796	1.656749	1.077506
H	-0.847324	2.415276	2.961465
H	-4.392515	4.271037	1.826448
H	3.273868	1.911075	-0.553997
H	4.366733	-2.007707	-1.912368

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	1.720918
Cl2	C19	1.719655
Cl3	C23	1.722672
O4	C12	1.429509
O4	C15	1.343200
O5	C13	1.208956
N6	C9	1.460409
N6	C10	1.457262
N6	C13	1.354902
N7	C13	1.418680
N7	C16	1.379139
N7	C17	1.369133
N8	C20	1.367000
N8	C17	1.294462
C9	C11	1.526588
C9	H25	1.090455
C9	H24	1.088623
C10	C12	1.515675
C10	H27	1.090478
C10	H26	1.088275
C11	C14	1.522017
C11	H28	1.093272
C11	H29	1.091741
C12	H31	1.095025
C12	H30	1.091028
C14	H33	1.091517
C14	H34	1.090020
C14	H32	1.089696
C15	C18	1.393558
C15	C19	1.392923
C16	C20	1.358080
C16	H35	1.073547
C17	H36	1.078132
C18	C21	1.384530
C19	C22	1.384401
C20	H37	1.078230
C21	C23	1.384554
C21	H38	1.080348
C22	C23	1.384620
C22	H39	1.080319

Total SCF energy

	Value	Units
Total Energy	-2276.63911630	Eh
Nuclear Repulsion	2434.39996805	Eh
Electronic Energy	-4711.03908436	Eh
One Electron Energy	-7967.39742588	Eh
Two Electron Energy	3256.35834153	Eh
Potential Energy	-4547.51557877	Eh
Kinetic Energy	2270.87646247	Eh
Virial Ratio	2.00253763
Dispersion correction	-0.023377232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.39797	42.84640	-0.55158
y	-3.44530	2.14957	-1.29573
z	4.33184	-5.66833	-1.33648
μ [Debye]			4.93484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.6391163	Eh
Final Single Point Energy	-2276.66249354
Nuclear Repulsion	2434.39996805	Eh
Dispersion correction	-0.023377232	Eh

Report data

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