prochloraz_CONF19_octanol

Title:	prochloraz_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210756
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_CONF19_octanol
Cl	2.203977	-1.196352	2.165218
Cl	0.540012	-1.792418	-2.914943
Cl	2.968367	2.738977	-1.381349
O	0.872829	-2.591114	-0.155958
O	-1.642888	-0.739648	2.424210
N	-1.656380	-0.798997	0.152501
N	-1.526575	1.236081	1.322913
N	-1.730987	3.293245	2.081781
C	-2.314113	-0.234706	-1.030707
C	-1.564890	-2.257805	0.177156
C	-3.805521	-0.541988	-1.099787
C	-0.253745	-2.816995	0.696662
C	-1.627733	-0.176255	1.350307
C	-4.619362	0.090160	0.018709
C	1.321599	-1.347113	-0.384199
C	-0.799385	2.041247	0.472208
C	-2.050746	2.052126	2.283047
C	1.964665	-0.567948	0.578717
C	1.250496	-0.826994	-1.677557
C	-0.940309	3.299060	0.960773
C	2.474042	0.686278	0.284330
C	1.758510	0.418139	-2.003811
C	2.357401	1.169459	-1.006756
H	-2.173490	0.842155	-1.066623
H	-1.810862	-0.636509	-1.909432
H	-1.723171	-2.610566	-0.841173
H	-2.361502	-2.695491	0.786373
H	-3.972503	-1.622348	-1.121834
H	-4.156099	-0.165245	-2.063899
H	-0.050437	-2.485833	1.712994
H	-0.354414	-3.901056	0.728066
H	-4.390099	-0.334623	0.997376
H	-4.458048	1.168710	0.071341
H	-5.685320	-0.068944	-0.146186
H	-0.244969	1.659525	-0.366934
H	-2.668867	1.675430	3.082809
H	-0.512141	4.209050	0.570395
H	2.959718	1.270097	1.053848
H	1.683216	0.791676	-3.015487

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	1.723121
Cl2	C19	1.722775
Cl3	C23	1.725394
O4	C12	1.430787
O4	C15	1.342023
O5	C13	1.212810
N6	C9	1.466635
N6	C10	1.461882
N6	C13	1.350321
N7	C13	1.416219
N7	C16	1.378694
N7	C17	1.364750
N8	C20	1.371811
N8	C17	1.297355
C9	C11	1.524301
C9	H25	1.089433
C9	H24	1.086598
C10	C12	1.517129
C10	H27	1.094214
C10	H26	1.089260
C11	C14	1.520849
C11	H28	1.093411
C11	H29	1.092864
C12	H31	1.089178
C12	H30	1.088087
C14	H33	1.091816
C14	H32	1.091234
C14	H34	1.090308
C15	C19	1.395835
C15	C18	1.395650
C16	C20	1.356705
C16	H35	1.075755
C17	H36	1.078700
C18	C21	1.385356
C19	C22	1.383790
C20	H37	1.078798
C21	C23	1.383464
C21	H38	1.081149
C22	C23	1.384655
C22	H39	1.081058

Solvation input


CPCM Dielectric	-0.02561784Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2276.66153624	Eh
Nuclear Repulsion	2575.03775776	Eh
Electronic Energy	-4851.69929400	Eh
One Electron Energy	-8248.50501515	Eh
Two Electron Energy	3396.80572115	Eh
Potential Energy	-4547.50172781	Eh
Kinetic Energy	2270.84019157	Eh
Virial Ratio	2.00256352
Dispersion correction	-0.028173258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.03692	35.22795	-0.80898
y	-2.38946	1.16331	-1.22615
z	1.34938	-3.43050	-2.08112
μ [Debye]			6.47482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.66153624	Eh
Final Single Point Energy	-2276.68970949
CPCM Dielectric	-0.02561784	Eh
Nuclear Repulsion	2575.03775776	Eh
Dispersion correction	-0.028173258	Eh

Report data

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