oxpoconazole_CONF395_octanol

Title:	oxpoconazole_CONF395_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212013
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_CONF395_octanol
Cl	-4.896154	4.996262	0.821538
O	1.516189	1.149852	0.783774
O	0.646438	-2.883336	0.819152
N	1.833245	-1.033232	0.267394
N	2.513864	-3.168315	-0.441755
N	4.248856	-4.464149	-0.828437
C	0.997524	-0.123705	1.098935
C	2.838403	-0.267971	-0.513685
C	2.175831	1.107759	-0.455224
C	-0.503714	-0.179345	0.782607
C	1.232959	-0.353191	2.583609
C	4.194948	-0.219083	0.182538
C	2.982079	-0.691875	-1.967888
C	-0.907020	-0.220238	-0.684410
C	1.585760	-2.345034	0.272520
C	-2.429414	-0.235392	-0.865807
C	-3.078521	1.053563	-0.446826
C	2.206292	-3.903349	-1.559793
C	3.747472	-3.563972	-0.032318
C	-3.738365	1.178603	0.772109
C	-2.999240	2.178455	-1.266159
C	3.301082	-4.678016	-1.790408
C	-4.299894	2.384039	1.171336
C	-3.553430	3.390820	-0.887400
C	-4.200112	3.483159	0.335494
H	2.910548	1.914070	-0.491056
H	1.484780	1.248128	-1.295496
H	-0.927536	0.711175	1.256655
H	-0.950516	-1.030311	1.297025
H	0.698615	0.402504	3.161785
H	2.293061	-0.280684	2.828963
H	0.870085	-1.327522	2.904843
H	4.115807	0.135676	1.210643
H	4.853064	0.465874	-0.354194
H	4.689721	-1.187747	0.194147
H	2.014620	-0.881687	-2.434456
H	3.451248	0.127510	-2.516333
H	3.617505	-1.564066	-2.105900
H	-0.503628	0.636551	-1.228867
H	-0.502722	-1.113409	-1.167109
H	-2.855704	-1.069170	-0.301895
H	-2.651908	-0.427751	-1.918043
H	1.273102	-3.793444	-2.086094
H	4.203398	-3.184721	0.868419
H	-3.821305	0.322195	1.430653
H	-2.498098	2.112791	-2.225053
H	3.454233	-5.376198	-2.598491
H	-4.808090	2.457384	2.123474
H	-3.482528	4.249350	-1.541746

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	1.734991
O2	C7	1.410775
O2	C9	1.404285
O3	C15	1.212807
N4	C7	1.489003
N4	C8	1.485278
N4	C15	1.334953
N5	C15	1.431558
N5	C18	1.372911
N5	C19	1.358665
N6	C22	1.367261
N6	C19	1.302118
C7	C10	1.535212
C7	C11	1.520641
C8	C9	1.528088
C8	C12	1.525559
C8	C13	1.521527
C9	H27	1.096956
C9	H26	1.091435
C10	C14	1.521994
C10	H28	1.094245
C10	H29	1.090138
C11	H30	1.091277
C11	H31	1.090538
C11	H32	1.088205
C12	H34	1.091038
C12	H33	1.090466
C12	H35	1.087771
C13	H37	1.091926
C13	H36	1.090730
C13	H38	1.087902
C14	C16	1.533238
C14	H40	1.092799
C14	H39	1.092358
C16	C17	1.502761
C16	H41	1.093117
C16	H42	1.092569
C17	C21	1.393906
C17	C20	1.391701
C18	C22	1.360830
C18	H43	1.076994
C19	H44	1.078437
C20	C23	1.388443
C20	H45	1.083510
C21	C24	1.385790
C21	H46	1.083943
C22	H47	1.078847
C23	C25	1.384432
C23	H48	1.081762
C24	C25	1.386432
C24	H49	1.081790

Solvation input


CPCM Dielectric	-0.03200048Eh
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	-1513.52043443	Eh
Nuclear Repulsion	2388.13067110	Eh
Electronic Energy	-3901.65110553	Eh
One Electron Energy	-6812.99231115	Eh
Two Electron Energy	2911.34120562	Eh
Potential Energy	-3021.67253816	Eh
Kinetic Energy	1508.15210372	Eh
Virial Ratio	2.00355954
Dispersion correction	-0.029230594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.93621	-22.49276	0.44345
y	-12.68341	13.81026	1.12685
z	-5.55382	4.46238	-1.09144
μ [Debye]			4.14373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52043443	Eh
Final Single Point Energy	-1513.54966503
CPCM Dielectric	-0.03200048	Eh
Nuclear Repulsion	2388.1306711	Eh
Dispersion correction	-0.029230594	Eh

Report data

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