prochloraz_CONF179_octanol

Title:	prochloraz_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210757
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_CONF179_octanol
Cl	2.804608	-2.594691	1.504529
Cl	0.115077	-0.041971	-2.399572
Cl	5.013467	1.599006	-0.981039
O	0.436620	-1.988980	-0.277011
O	-1.914159	0.069214	2.486204
N	-2.183295	-0.681054	0.362947
N	-2.483245	1.589137	0.902254
N	-3.270994	3.636924	1.082936
C	-2.991167	-0.628373	-0.856329
C	-1.728437	-2.005437	0.771465
C	-4.388637	-1.210215	-0.678899
C	-0.233917	-2.105747	0.985370
C	-2.179300	0.265861	1.317647
C	-5.264788	-0.445584	0.300218
C	1.496504	-1.179306	-0.391364
C	-1.983706	2.294861	-0.169756
C	-3.237488	2.459853	1.630296
C	2.660347	-1.304096	0.370101
C	1.489385	-0.185144	-1.371841
C	-2.482162	3.550752	-0.034644
C	3.740487	-0.452611	0.205393
C	2.560145	0.667279	-1.571803
C	3.673998	0.533142	-0.762161
H	-3.069893	0.394712	-1.215345
H	-2.454426	-1.182869	-1.624790
H	-2.025203	-2.714907	-0.000029
H	-2.222920	-2.325675	1.691171
H	-4.325046	-2.260335	-0.380211
H	-4.855625	-1.207594	-1.667014
H	0.118883	-1.347689	1.685900
H	-0.022846	-3.086026	1.414950
H	-4.891130	-0.499059	1.324313
H	-5.352566	0.607180	0.025256
H	-6.273115	-0.860762	0.315494
H	-1.311149	1.864844	-0.891988
H	-3.748634	2.162382	2.532719
H	-2.309899	4.399240	-0.677970
H	4.623888	-0.572107	0.816979
H	2.517029	1.426355	-2.340203

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	1.724347
Cl2	C19	1.722049
Cl3	C23	1.725732
O4	C12	1.434176
O4	C15	1.338657
O5	C13	1.214288
N6	C9	1.463580
N6	C10	1.458689
N6	C13	1.344662
N7	C13	1.419857
N7	C16	1.377240
N7	C17	1.362745
N8	C20	1.370645
N8	C17	1.298546
C9	C11	1.524121
C9	H25	1.089077
C9	H24	1.087103
C10	C12	1.513079
C10	H27	1.092211
C10	H26	1.089321
C11	C14	1.520188
C11	H28	1.093623
C11	H29	1.092912
C12	H31	1.090888
C12	H30	1.090808
C14	H33	1.091614
C14	H32	1.091444
C14	H34	1.090564
C15	C18	1.396400
C15	C19	1.396332
C16	C20	1.357931
C16	H35	1.076507
C17	H36	1.078947
C18	C21	1.385228
C19	C22	1.383162
C20	H37	1.078645
C21	C23	1.382856
C21	H38	1.081071
C22	C23	1.383539
C22	H39	1.080969

Solvation input


CPCM Dielectric	-0.02622440Eh
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	-2276.66481612	Eh
Nuclear Repulsion	2447.84457969	Eh
Electronic Energy	-4724.50939581	Eh
One Electron Energy	-7994.05070713	Eh
Two Electron Energy	3269.54131132	Eh
Potential Energy	-4547.50245650	Eh
Kinetic Energy	2270.83764038	Eh
Virial Ratio	2.00256609
Dispersion correction	-0.023887282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.23290	44.00341	-0.22949
y	-3.31505	1.27612	-2.03893
z	3.52045	-4.90554	-1.38509
μ [Debye]			6.29236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.66481612	Eh
Final Single Point Energy	-2276.6887034
CPCM Dielectric	-0.0262244	Eh
Nuclear Repulsion	2447.84457969	Eh
Dispersion correction	-0.023887282	Eh

Report data

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