oxpoconazole_CONF339_octanol

Title:	oxpoconazole_CONF339_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212054
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_CONF339_octanol
Cl	-5.511841	3.301233	1.909512
O	1.939753	1.106969	1.099310
O	3.808429	-2.261291	-1.142562
N	2.524860	-0.625749	-0.235351
N	1.690666	-2.809017	-0.545165
N	0.721751	-4.730169	-0.081920
C	1.495691	-0.187407	0.756639
C	3.555471	0.423186	-0.418758
C	2.765606	1.623435	0.084992
C	0.065437	-0.118432	0.211063
C	1.530547	-1.017608	2.032744
C	4.777237	0.182700	0.466611
C	3.952567	0.629081	-1.872605
C	-0.130636	0.591424	-1.121244
C	2.767751	-1.873227	-0.658589
C	-1.564289	0.460956	-1.645353
C	-2.572330	1.154910	-0.772783
C	0.559061	-2.871562	-1.323363
C	1.750063	-3.971663	0.159029
C	-3.394445	0.446836	0.098476
C	-2.682567	2.544179	-0.795104
C	-0.023836	-4.060825	-1.014182
C	-4.299885	1.095930	0.926710
C	-3.579940	3.211582	0.023045
C	-4.383557	2.477257	0.881912
H	3.410188	2.391642	0.514154
H	2.184292	2.083354	-0.722405
H	-0.521290	0.383565	0.985624
H	-0.345764	-1.127702	0.151639
H	0.964129	-0.504805	2.810904
H	2.550783	-1.154163	2.392353
H	1.074452	-1.996254	1.901956
H	5.290728	-0.741997	0.212187
H	4.509171	0.146825	1.523429
H	5.488490	0.999800	0.336409
H	4.622283	-0.144221	-2.240590
H	3.077913	0.670009	-2.523669
H	4.473869	1.583924	-1.963010
H	0.113908	1.652557	-1.032308
H	0.547619	0.184584	-1.876460
H	-1.823500	-0.597042	-1.741027
H	-1.604935	0.881423	-2.652899
H	0.295930	-2.103618	-2.030697
H	2.557431	-4.187344	0.841911
H	-3.336019	-0.634416	0.136068
H	-2.059906	3.123185	-1.467250
H	-0.937713	-4.469734	-1.415740
H	-4.930813	0.526079	1.595597
H	-3.652388	4.290338	-0.012984

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	1.734336
O2	C7	1.410682
O2	C9	1.406276
O3	C15	1.211542
N4	C7	1.495118
N4	C8	1.481912
N4	C15	1.339525
N5	C15	1.431321
N5	C18	1.374785
N5	C19	1.360574
N6	C22	1.368588
N6	C19	1.300313
C7	C10	1.532331
C7	C11	1.522791
C8	C12	1.527882
C8	C9	1.522580
C8	C13	1.521101
C9	H27	1.096057
C9	H26	1.090783
C10	C14	1.522295
C10	H28	1.093707
C10	H29	1.091441
C11	H30	1.090564
C11	H31	1.090343
C11	H32	1.087601
C12	H35	1.091094
C12	H34	1.090876
C12	H33	1.087874
C13	H38	1.091629
C13	H37	1.091137
C13	H36	1.087165
C14	C16	1.532016
C14	H40	1.093572
C14	H39	1.092572
C16	C17	1.503029
C16	H41	1.093482
C16	H42	1.092517
C17	C21	1.393814
C17	C20	1.391522
C18	C22	1.360040
C18	H43	1.076707
C19	H44	1.079208
C20	C23	1.388206
C20	H45	1.083482
C21	C24	1.385667
C21	H46	1.083852
C22	H47	1.078715
C23	C25	1.384584
C23	H48	1.081763
C24	C25	1.386610
C24	H49	1.081786

Solvation input


CPCM Dielectric	-0.03147367Eh
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	-1513.51930641	Eh
Nuclear Repulsion	2413.43611979	Eh
Electronic Energy	-3926.95542619	Eh
One Electron Energy	-6863.20217738	Eh
Two Electron Energy	2936.24675119	Eh
Potential Energy	-3021.67663722	Eh
Kinetic Energy	1508.15733082	Eh
Virial Ratio	2.00355532
Dispersion correction	-0.029871803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.40140	-27.85825	0.54315
y	-2.98435	5.02714	2.04279
z	-8.50319	7.82829	-0.67490
μ [Debye]			5.63999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51930641	Eh
Final Single Point Energy	-1513.54917821
CPCM Dielectric	-0.03147367	Eh
Nuclear Repulsion	2413.43611979	Eh
Dispersion correction	-0.029871803	Eh

Report data

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