prochloraz_CONF870_octanol

Title:	prochloraz_CONF870_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210752
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_CONF870_octanol
Cl	0.431272	-2.106184	-1.547481
Cl	2.339058	1.862232	1.503212
Cl	5.700636	-1.084772	-1.472471
O	0.273410	0.132784	0.333136
O	-3.887013	-0.103697	-1.115853
N	-2.490662	-0.548836	0.597445
N	-2.982994	1.683261	-0.059284
N	-2.167583	3.730773	-0.030449
C	-2.725680	-1.982836	0.418281
C	-1.653807	-0.158562	1.717761
C	-4.080659	-2.463982	0.925909
C	-0.190737	-0.502184	1.523486
C	-3.135540	0.274835	-0.240698
C	-4.356470	-2.145954	2.387247
C	1.526973	-0.168327	-0.050679
C	-4.059230	2.538964	-0.140218
C	-1.865581	2.467635	-0.012731
C	1.768226	-1.198885	-0.954863
C	2.618568	0.565415	0.405095
C	-3.534204	3.789505	-0.099976
C	3.044558	-1.490160	-1.404547
C	3.907318	0.296678	-0.022312
C	4.101652	-0.736172	-0.924005
H	-2.612489	-2.239959	-0.634278
H	-1.933635	-2.509680	0.949468
H	-1.985935	-0.685372	2.614235
H	-1.774471	0.899917	1.934846
H	-4.102291	-3.546443	0.777956
H	-4.876887	-2.056601	0.302053
H	0.364482	-0.152579	2.398496
H	-0.044775	-1.583601	1.453731
H	-4.400645	-1.071292	2.572508
H	-5.318423	-2.558571	2.693631
H	-3.596914	-2.570754	3.046698
H	-5.075096	2.186857	-0.195183
H	-0.869243	2.060074	0.010337
H	-4.065859	4.727854	-0.116588
H	3.206681	-2.289660	-2.113873
H	4.739162	0.883215	0.341417

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	1.720998
Cl2	C19	1.722127
Cl3	C23	1.726003
O4	C12	1.426727
O4	C15	1.345140
O5	C13	1.214041
N6	C9	1.464134
N6	C10	1.451809
N6	C13	1.340442
N7	C13	1.428231
N7	C16	1.377339
N7	C17	1.366024
N8	C20	1.369648
N8	C17	1.298860
C9	C11	1.524846
C9	H25	1.089523
C9	H24	1.089406
C10	C12	1.515385
C10	H26	1.091560
C10	H27	1.087227
C11	C14	1.520764
C11	H28	1.092740
C11	H29	1.090474
C12	H30	1.093679
C12	H31	1.093450
C14	H34	1.091905
C14	H32	1.091408
C14	H33	1.090632
C15	C18	1.392049
C15	C19	1.392008
C16	C20	1.356880
C16	H35	1.076561
C17	H36	1.076721
C18	C21	1.384225
C19	C22	1.384114
C20	H37	1.078625
C21	C23	1.384509
C21	H38	1.081031
C22	C23	1.384773
C22	H39	1.080874

Solvation input


CPCM Dielectric	-0.02969339Eh
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	-2276.66578083	Eh
Nuclear Repulsion	2417.91383574	Eh
Electronic Energy	-4694.57961657	Eh
One Electron Energy	-7934.26192021	Eh
Two Electron Energy	3239.68230364	Eh
Potential Energy	-4547.50679493	Eh
Kinetic Energy	2270.84101409	Eh
Virial Ratio	2.00256503
Dispersion correction	-0.022888445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.78731	42.46512	0.67781
y	-8.04452	5.75591	-2.28860
z	17.09008	-14.90720	2.18288
μ [Debye]			8.22150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.66578083	Eh
Final Single Point Energy	-2276.68866928
CPCM Dielectric	-0.02969339	Eh
Nuclear Repulsion	2417.91383574	Eh
Dispersion correction	-0.022888445	Eh

Report data

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