oxpoconazole_CONF25_octanol

Title:	oxpoconazole_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212114
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_CONF25_octanol
Cl	-5.352325	-0.863689	-0.042144
O	3.115211	1.585873	0.600828
O	2.264177	-2.015005	-1.834629
N	2.580567	-0.438067	-0.234336
N	0.608692	-1.716676	-0.312049
N	-0.893318	-2.666239	0.986363
C	2.067415	0.648866	0.663691
C	3.991068	-0.175176	-0.607761
C	4.319664	0.877028	0.446618
C	0.817005	1.317483	0.101124
C	1.887493	0.181764	2.107353
C	4.886012	-1.393603	-0.445179
C	4.111740	0.427435	-2.006229
C	0.362045	2.547410	0.878286
C	1.886554	-1.393485	-0.864518
C	-0.891954	3.173878	0.258888
C	-2.040932	2.207223	0.173516
C	-0.578415	-1.688513	-1.005299
C	0.360283	-2.338476	0.872733
C	-2.671649	1.750397	1.329278
C	-2.468916	1.699636	-1.048995
C	-1.491967	-2.255662	-0.174090
C	-3.690480	0.812956	1.273532
C	-3.490745	0.764134	-1.127556
C	-4.090497	0.325624	0.039284
H	4.644595	0.413901	1.387821
H	5.099005	1.566758	0.121860
H	-0.002596	0.600280	0.095255
H	1.006203	1.589649	-0.942356
H	2.672368	-0.508788	2.416335
H	0.927949	-0.304698	2.268640
H	1.925222	1.042980	2.774543
H	4.751150	-2.122755	-1.240929
H	4.715518	-1.889384	0.511826
H	5.929583	-1.073802	-0.468934
H	3.798088	-0.269654	-2.779737
H	3.517555	1.337305	-2.102683
H	5.152961	0.689583	-2.201247
H	0.146686	2.279892	1.916088
H	1.149569	3.302919	0.907496
H	-0.655393	3.550732	-0.739250
H	-1.179104	4.042183	0.857450
H	-0.664466	-1.245944	-1.982967
H	1.140409	-2.546150	1.588029
H	-2.364764	2.127629	2.297919
H	-1.995672	2.033576	-1.964722
H	-2.549003	-2.382616	-0.344989
H	-4.165300	0.469577	2.182827
H	-3.804985	0.380220	-2.088867

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	1.735888
O2	C7	1.407057
O2	C9	1.406040
O3	C15	1.212436
N4	C7	1.500400
N4	C8	1.482589
N4	C15	1.338509
N5	C15	1.429198
N5	C18	1.374995
N5	C19	1.360901
N6	C22	1.368797
N6	C19	1.300714
C7	C11	1.527978
C7	C10	1.525469
C8	C13	1.527552
C8	C9	1.525393
C8	C12	1.520501
C9	H26	1.098148
C9	H27	1.090214
C10	C14	1.524365
C10	H29	1.094861
C10	H28	1.089110
C11	H30	1.090120
C11	H32	1.090073
C11	H31	1.087834
C12	H35	1.091731
C12	H34	1.091204
C12	H33	1.087690
C13	H38	1.091281
C13	H37	1.090973
C13	H36	1.087486
C14	C16	1.532524
C14	H39	1.093151
C14	H40	1.091715
C16	C17	1.503948
C16	H42	1.093017
C16	H41	1.092822
C17	C20	1.393657
C17	C21	1.391168
C18	C22	1.359097
C18	H43	1.076618
C19	H44	1.078598
C20	C23	1.385612
C20	H45	1.083858
C21	C24	1.387613
C21	H46	1.083527
C22	H47	1.078262
C23	C25	1.385956
C23	H48	1.081749
C24	C25	1.383296
C24	H49	1.081784

Solvation input


CPCM Dielectric	-0.03094599Eh
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	-1513.52053566	Eh
Nuclear Repulsion	2498.88519490	Eh
Electronic Energy	-4012.40573056	Eh
One Electron Energy	-7035.00880701	Eh
Two Electron Energy	3022.60307645	Eh
Potential Energy	-3021.68026220	Eh
Kinetic Energy	1508.15972653	Eh
Virial Ratio	2.00355454
Dispersion correction	-0.032025299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.82987	-32.59661	2.23326
y	13.51090	-11.17677	2.33413
z	2.48626	-1.97923	0.50703
μ [Debye]			8.31162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52053566	Eh
Final Single Point Energy	-1513.55256096
CPCM Dielectric	-0.03094599	Eh
Nuclear Repulsion	2498.8851949	Eh
Dispersion correction	-0.032025299	Eh

Report data

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