oxpoconazole_CONF356_octanol

Title:	oxpoconazole_CONF356_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212042
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_CONF356_octanol
Cl	-5.573033	2.782078	-2.485463
O	2.917710	1.350185	0.770453
O	2.517460	-2.635925	-1.209929
N	2.373000	-0.671175	-0.088159
N	1.588264	-2.678855	0.862142
N	1.324044	-4.244959	2.385702
C	2.366937	0.117905	1.180690
C	2.916275	0.130402	-1.209722
C	2.754679	1.524611	-0.615580
C	0.971882	0.333381	1.776846
C	3.311337	-0.448428	2.232122
C	4.391357	-0.176644	-1.457923
C	2.099934	0.012833	-2.488566
C	-0.107647	0.830411	0.826028
C	2.209411	-1.990612	-0.232129
C	-1.486201	0.847013	1.490752
C	-2.544447	1.324346	0.537965
C	0.240252	-2.744688	1.122208
C	2.185710	-3.627218	1.631568
C	-2.826821	2.681384	0.404278
C	-3.222955	0.429216	-0.284773
C	0.104484	-3.710061	2.071430
C	-3.754635	3.138723	-0.519545
C	-4.154483	0.865447	-1.215229
C	-4.411348	2.222443	-1.325328
H	3.520659	2.214123	-0.974446
H	1.776298	1.952275	-0.863944
H	1.097068	1.053814	2.590842
H	0.640186	-0.587337	2.258837
H	4.275194	-0.716292	1.798335
H	2.900939	-1.320453	2.735153
H	3.485277	0.307542	2.999049
H	4.769716	0.469791	-2.251406
H	4.546190	-1.206534	-1.772333
H	4.996572	0.006108	-0.568585
H	1.029125	0.082335	-2.287552
H	2.362645	0.841187	-3.149704
H	2.291535	-0.910185	-3.030036
H	0.121770	1.841364	0.482029
H	-0.155056	0.203219	-0.069878
H	-1.457056	1.493065	2.371988
H	-1.732573	-0.156123	1.850793
H	-0.480540	-2.132431	0.606971
H	3.251036	-3.796470	1.605955
H	-2.316450	3.402153	1.032249
H	-3.028617	-0.633827	-0.203244
H	-0.806233	-4.047521	2.540862
H	-3.960700	4.197138	-0.605619
H	-4.671271	0.152371	-1.843464

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	1.734536
O2	C7	1.410730
O2	C9	1.406446
O3	C15	1.211369
N4	C7	1.494209
N4	C8	1.481748
N4	C15	1.337312
N5	C15	1.434200
N5	C18	1.374447
N5	C19	1.359541
N6	C22	1.368287
N6	C19	1.301073
C7	C10	1.532322
C7	C11	1.522542
C8	C12	1.527006
C8	C9	1.524118
C8	C13	1.521735
C9	H27	1.096271
C9	H26	1.091301
C10	C14	1.521998
C10	H28	1.094205
C10	H29	1.090898
C11	H32	1.090836
C11	H30	1.090386
C11	H31	1.087150
C12	H33	1.091169
C12	H35	1.091149
C12	H34	1.087888
C13	H37	1.091921
C13	H36	1.091728
C13	H38	1.087135
C14	C16	1.530537
C14	H40	1.094653
C14	H39	1.092242
C16	C17	1.501844
C16	H42	1.093897
C16	H41	1.093073
C17	C20	1.392537
C17	C21	1.392311
C18	C22	1.360662
C18	H43	1.076972
C19	H44	1.078991
C20	C23	1.386884
C20	H45	1.083667
C21	C24	1.387008
C21	H46	1.083732
C22	H47	1.078727
C23	C25	1.385687
C23	H48	1.081718
C24	C25	1.385474
C24	H49	1.081770

Solvation input


CPCM Dielectric	-0.03147123Eh
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	-1513.51980552	Eh
Nuclear Repulsion	2404.53691455	Eh
Electronic Energy	-3918.05672008	Eh
One Electron Energy	-6845.25271456	Eh
Two Electron Energy	2927.19599448	Eh
Potential Energy	-3021.67291419	Eh
Kinetic Energy	1508.15310866	Eh
Virial Ratio	2.00355846
Dispersion correction	-0.029517541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.74038	-28.09728	0.64309
y	-0.99252	3.15662	2.16410
z	8.18420	-7.98403	0.20017
μ [Debye]			5.76095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51980552	Eh
Final Single Point Energy	-1513.54932307
CPCM Dielectric	-0.03147123	Eh
Nuclear Repulsion	2404.53691455	Eh
Dispersion correction	-0.029517541	Eh

Report data

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