prochloraz_CONF792_water

Title:	prochloraz_CONF792_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210739
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_CONF792_water
Cl	2.165135	-2.549253	-1.810030
Cl	0.795903	1.289547	1.676421
Cl	5.962167	0.466613	0.496085
O	0.320437	-0.882901	-0.271050
O	-2.658748	-0.674340	-1.973517
N	-2.395350	-0.657010	0.287829
N	-3.082559	1.261031	-0.870936
N	-4.256476	3.050748	-1.389046
C	-2.813442	-0.140733	1.589973
C	-1.727020	-1.948492	0.299804
C	-4.127684	-0.742688	2.071445
C	-0.260065	-1.813547	0.645759
C	-2.693594	-0.108416	-0.897700
C	-5.323278	-0.404367	1.195295
C	1.617959	-0.594793	-0.059107
C	-2.407311	2.335223	-0.337933
C	-4.180036	1.756920	-1.501149
C	2.621347	-1.285487	-0.734501
C	2.007799	0.418304	0.813119
C	-3.147385	3.423191	-0.673524
C	3.959829	-0.969233	-0.579103
C	3.337388	0.757947	0.993932
C	4.299183	0.053177	0.290587
H	-2.021652	-0.365391	2.305333
H	-2.896436	0.942676	1.566607
H	-1.846023	-2.436887	-0.663790
H	-2.192779	-2.598034	1.041872
H	-4.294430	-0.364206	3.082455
H	-4.031133	-1.827276	2.167303
H	-0.123914	-1.468613	1.674436
H	0.215669	-2.794309	0.559647
H	-5.454060	0.674410	1.090921
H	-5.239497	-0.833110	0.195461
H	-6.239765	-0.802280	1.630991
H	-1.467646	2.239385	0.178234
H	-4.890736	1.122325	-2.006202
H	-2.935699	4.454991	-0.444182
H	4.718902	-1.514085	-1.122078
H	3.613278	1.553929	1.670876

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	1.721045
Cl2	C19	1.724252
Cl3	C23	1.725884
O4	C12	1.429554
O4	C15	1.345916
O5	C13	1.216087
N6	C9	1.461821
N6	C10	1.454213
N6	C13	1.339919
N7	C13	1.423866
N7	C16	1.376205
N7	C17	1.359239
N8	C20	1.371411
N8	C17	1.300923
C9	C11	1.523613
C9	H24	1.090478
C9	H25	1.086834
C10	C12	1.513226
C10	H27	1.090643
C10	H26	1.086832
C11	C14	1.520377
C11	H29	1.093088
C11	H28	1.092334
C12	H30	1.093477
C12	H31	1.093450
C14	H32	1.091677
C14	H33	1.091104
C14	H34	1.090007
C15	C18	1.392840
C15	C19	1.392523
C16	C20	1.357942
C16	H35	1.076375
C17	H36	1.078371
C18	C21	1.384088
C19	C22	1.384145
C20	H37	1.077970
C21	C23	1.384501
C21	H38	1.080684
C22	C23	1.384357
C22	H39	1.080720

Solvation input


CPCM Dielectric	-0.03686323Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2276.65497220	Eh
Nuclear Repulsion	2419.07084957	Eh
Electronic Energy	-4695.72582177	Eh
One Electron Energy	-7936.73007994	Eh
Two Electron Energy	3241.00425817	Eh
Potential Energy	-4547.49958484	Eh
Kinetic Energy	2270.84461264	Eh
Virial Ratio	2.00255868
Dispersion correction	-0.023438453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.01382	45.99194	0.97813
y	-2.79337	1.09625	-1.69712
z	11.60438	-8.29934	3.30504
μ [Debye]			9.76535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.6549722	Eh
Final Single Point Energy	-2276.67841065
CPCM Dielectric	-0.03686323	Eh
Nuclear Repulsion	2419.07084957	Eh
Dispersion correction	-0.023438453	Eh

Report data

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