prochloraz_CONF869_water

Title:	prochloraz_CONF869_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434934
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF869_water
Cl	0.601762	-0.841638	-2.742388
Cl	2.673341	-1.627628	2.135703
Cl	5.901202	-0.449300	-1.991427
O	0.547529	-1.480870	0.132250
O	-1.624921	1.689956	2.155682
N	-2.619715	-0.060748	1.123624
N	-3.796719	1.931128	1.536482
N	-5.058427	3.697283	1.162794
C	-3.572087	-0.549104	0.123968
C	-1.418955	-0.863448	1.317725
C	-3.068195	-0.430551	-1.307985
C	-0.177619	-0.334860	0.601016
C	-2.594376	1.180414	1.624967
C	-2.846694	1.000365	-1.772427
C	1.774606	-1.212384	-0.354938
C	-5.076115	1.577521	1.903048
C	-3.849846	3.221347	1.107654
C	1.970574	-0.904393	-1.698446
C	2.895710	-1.255743	0.469859
C	-5.830032	2.682245	1.668647
C	3.232503	-0.671795	-2.217848
C	4.171130	-1.029336	-0.017505
C	4.319265	-0.735421	-1.362447
H	-3.780249	-1.592542	0.360020
H	-4.517062	-0.021828	0.217362
H	-1.648565	-1.859271	0.940324
H	-1.223925	-0.971088	2.384883
H	-3.822052	-0.904089	-1.940864
H	-2.157510	-1.020121	-1.440775
H	-0.446188	0.302315	-0.245652
H	0.450986	0.251797	1.272217
H	-2.064249	1.511411	-1.209076
H	-2.543475	1.020944	-2.818920
H	-3.759074	1.592995	-1.684215
H	-5.323087	0.615420	2.318062
H	-2.977748	3.747531	0.753474
H	-6.886735	2.802332	1.844316
H	3.360967	-0.442888	-3.266266
H	5.026837	-1.077722	0.640748

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	1.722614
Cl2	C19	1.721274
Cl3	C23	1.726269
O4	C15	1.347277
O4	C12	1.434894
O5	C13	1.217019
N6	C9	1.464519
N6	C13	1.338832
N6	C10	1.457336
N7	C16	1.377049
N7	C13	1.420222
N7	C17	1.360655
N8	C17	1.300086
N8	C20	1.371701
C9	H24	1.089869
C9	H25	1.086149
C9	C11	1.522646
C10	C12	1.527741
C10	H27	1.090160
C10	H26	1.089411
C11	C14	1.520621
C11	H28	1.092279
C11	H29	1.092965
C12	H31	1.090789
C12	H30	1.093146
C14	H32	1.091216
C14	H33	1.089731
C14	H34	1.091526
C15	C19	1.392496
C15	C18	1.392220
C16	C20	1.357847
C16	H35	1.076508
C17	H36	1.078364
C18	C21	1.384321
C19	C22	1.384009
C20	H37	1.077915
C21	C23	1.384489
C21	H38	1.080778
C22	H39	1.080682
C22	C23	1.384630

Solvation input


CPCM Dielectric	-0.03332360Eh
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	-2276.65447157	Eh
Nuclear Repulsion	2363.63993336	Eh
Electronic Energy	-4640.29440493	Eh
One Electron Energy	-7825.70126826	Eh
Two Electron Energy	3185.40686333	Eh
Potential Energy	-4547.49440652	Eh
Kinetic Energy	2270.83993495	Eh
Virial Ratio	2.00256052
Dispersion correction	-0.023074704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.52878	42.14689	-0.38189
y	7.60426	-9.84703	-2.24278
z	1.86630	-2.71586	-0.84955
μ [Debye]			6.17276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65447157	Eh
Final Single Point Energy	-2276.67754627
CPCM Dielectric	-0.0333236	Eh
Nuclear Repulsion	2363.63993336	Eh
Dispersion correction	-0.023074704	Eh

Report data

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