oxpoconazole_CONF116_octanol

Title:	oxpoconazole_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212204
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF116_octanol
Cl	-4.244121	2.570901	-3.001294
O	2.275297	1.275440	0.754864
O	2.550926	-2.641936	-1.285561
N	1.974128	-0.743779	-0.185377
N	1.462164	-2.865119	0.693344
N	1.333104	-4.474939	2.187226
C	1.687948	0.035882	1.061632
C	2.433288	0.162895	-1.265553
C	2.095000	1.505656	-0.619713
C	0.175655	0.192108	1.275931
C	2.399612	-0.489664	2.296542
C	3.940933	0.062109	-1.490867
C	1.659873	-0.017957	-2.562458
C	-0.211348	1.317844	2.226686
C	2.047625	-2.069044	-0.342851
C	-1.732341	1.453510	2.360438
C	-2.402998	1.739204	1.045703
C	0.123185	-3.065787	0.932688
C	2.140214	-3.761224	1.458280
C	-3.138804	0.763863	0.379459
C	-2.256058	2.981874	0.432059
C	0.070961	-4.056675	1.863345
C	-3.710411	1.008603	-0.861822
C	-2.818432	3.247105	-0.806791
C	-3.541232	2.251894	-1.446749
H	2.767582	2.302249	-0.936492
H	1.068863	1.820553	-0.851530
H	-0.220107	-0.744390	1.670373
H	-0.313368	0.344931	0.310710
H	2.437151	0.300442	3.046614
H	3.426514	-0.779884	2.073421
H	1.882591	-1.331598	2.750084
H	4.237384	-0.921505	-1.847715
H	4.496182	0.277553	-0.576848
H	4.244906	0.790377	-2.244148
H	1.929524	-0.932150	-3.086749
H	0.583363	-0.024978	-2.387705
H	1.879518	0.818300	-3.228240
H	0.203384	1.136345	3.221541
H	0.204504	2.268539	1.886007
H	-1.948752	2.257779	3.067751
H	-2.144952	0.539239	2.793964
H	-0.649068	-2.533490	0.404460
H	3.217948	-3.820969	1.449039
H	-3.271639	-0.212439	0.830469
H	-1.693487	3.764921	0.927072
H	-0.809254	-4.495584	2.306914
H	-4.277308	0.234743	-1.362187
H	-2.693803	4.219449	-1.264564

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	C25	1.735635
O2	C7	1.405557
O2	C9	1.405336
O3	C15	1.212526
N4	C7	1.498266
N4	C8	1.483127
N4	C15	1.336610
N5	C15	1.431852
N5	C18	1.374925
N5	C19	1.359369
N6	C22	1.368521
N6	C19	1.300837
C7	C10	1.535370
C7	C11	1.519101
C8	C9	1.527925
C8	C12	1.527716
C8	C13	1.520803
C9	H27	1.098115
C9	H26	1.089622
C10	C14	1.523479
C10	H29	1.092772
C10	H28	1.090523
C11	H31	1.090201
C11	H30	1.090085
C11	H32	1.087136
C12	H35	1.090966
C12	H34	1.090939
C12	H33	1.087529
C13	H38	1.091254
C13	H37	1.090624
C13	H36	1.087815
C14	C16	1.532878
C14	H39	1.093015
C14	H40	1.092161
C16	C17	1.503306
C16	H42	1.092742
C16	H41	1.092691
C17	C21	1.393693
C17	C20	1.391611
C18	C22	1.360408
C18	H43	1.076448
C19	H44	1.079428
C20	C23	1.388312
C20	H45	1.083615
C21	C24	1.386132
C21	H46	1.083830
C22	H47	1.078968
C23	C25	1.384389
C23	H48	1.081941
C24	C25	1.386518
C24	H49	1.081916

Solvation input


CPCM Dielectric	-0.03071902Eh
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	-1513.52121406	Eh
Nuclear Repulsion	2442.85586506	Eh
Electronic Energy	-3956.37707913	Eh
One Electron Energy	-6922.04548836	Eh
Two Electron Energy	2965.66840924	Eh
Potential Energy	-3021.67626339	Eh
Kinetic Energy	1508.15504933	Eh
Virial Ratio	2.00355810
Dispersion correction	-0.029664044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.69998	-19.89598	-0.19599
y	1.40408	0.97850	2.38259
z	12.24785	-11.73698	0.51087
μ [Debye]			6.21371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52121406	Eh
Final Single Point Energy	-1513.55087811
CPCM Dielectric	-0.03071902	Eh
Nuclear Repulsion	2442.85586506	Eh
Dispersion correction	-0.029664044	Eh

Report data

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