oxpoconazole_CONF6_octanol

Title:	oxpoconazole_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211986
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_CONF6_octanol
Cl	-4.509751	-1.218955	0.339759
O	3.351627	1.593210	0.453342
O	0.099419	-0.654677	1.627232
N	1.830406	-0.049825	0.281718
N	0.325794	-1.743024	-0.344003
N	-0.626615	-2.583948	-2.142974
C	2.211234	1.121366	1.123445
C	2.973166	-0.457704	-0.584303
C	4.053226	0.462727	0.003416
C	1.151436	2.215184	1.115018
C	2.567175	0.726869	2.557904
C	3.376446	-1.915174	-0.410073
C	2.787325	-0.121807	-2.061308
C	0.780346	2.768418	-0.257269
C	0.746714	-0.772762	0.610511
C	-0.639806	3.350647	-0.285536
C	-1.676768	2.272869	-0.134655
C	-0.025081	-3.035053	-0.031434
C	-0.085433	-1.522961	-1.623260
C	-1.995655	1.453293	-1.215574
C	-2.282227	2.003206	1.089036
C	-0.584724	-3.539353	-1.161924
C	-2.867866	0.384809	-1.082676
C	-3.154381	0.935618	1.245076
C	-3.433059	0.128495	0.156000
H	4.596083	-0.030791	0.819143
H	4.783691	0.771309	-0.744045
H	1.513121	3.026534	1.753173
H	0.271036	1.818808	1.620144
H	3.231576	-0.136734	2.603491
H	1.683888	0.492829	3.145192
H	3.073864	1.565211	3.037946
H	3.419826	-2.201144	0.641838
H	4.373441	-2.060404	-0.830380
H	2.712889	-2.605489	-0.928493
H	3.743058	-0.238104	-2.574592
H	2.087245	-0.786153	-2.561345
H	2.457906	0.906991	-2.209471
H	1.490185	3.541397	-0.557519
H	0.841184	1.986401	-1.018400
H	-0.787250	3.875813	-1.232183
H	-0.751452	4.097366	0.505008
H	0.177163	-3.471199	0.932102
H	-0.001360	-0.559224	-2.097284
H	-1.552944	1.647133	-2.186083
H	-2.069356	2.630731	1.946321
H	-0.957863	-4.538503	-1.323923
H	-3.094747	-0.243690	-1.933164
H	-3.605043	0.738407	2.208540

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	1.734547
O2	C9	1.404516
O2	C7	1.404340
O3	C15	1.211056
N4	C7	1.491718
N4	C8	1.490724
N4	C15	1.343552
N5	C15	1.424668
N5	C18	1.374828
N5	C19	1.361629
N6	C22	1.370041
N6	C19	1.299490
C7	C11	1.529704
C7	C10	1.523050
C8	C9	1.535948
C8	C13	1.526076
C8	C12	1.522238
C9	H26	1.097116
C9	H27	1.089725
C10	C14	1.525433
C10	H28	1.093776
C10	H29	1.089665
C11	H32	1.090867
C11	H30	1.090558
C11	H31	1.086222
C12	H34	1.091672
C12	H33	1.090953
C12	H35	1.088854
C13	H36	1.091060
C13	H38	1.090364
C13	H37	1.086970
C14	C16	1.535129
C14	H40	1.092965
C14	H39	1.091567
C16	C17	1.503217
C16	H42	1.093167
C16	H41	1.092556
C17	C20	1.393478
C17	C21	1.391660
C18	C22	1.358502
C18	H43	1.076814
C19	H44	1.077291
C20	C23	1.385667
C20	H45	1.084184
C21	C24	1.387352
C21	H46	1.083531
C22	H47	1.078785
C23	C25	1.385445
C23	H48	1.081580
C24	C25	1.383906
C24	H49	1.081782

Solvation input


CPCM Dielectric	-0.02948307Eh
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	-1513.51807991	Eh
Nuclear Repulsion	2574.95944764	Eh
Electronic Energy	-4088.47752754	Eh
One Electron Energy	-7187.94470278	Eh
Two Electron Energy	3099.46717523	Eh
Potential Energy	-3021.68134144	Eh
Kinetic Energy	1508.16326153	Eh
Virial Ratio	2.00355056
Dispersion correction	-0.034040595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.53973	-29.64278	2.89695
y	11.31613	-10.29554	1.02059
z	-1.48194	1.64638	0.16444
μ [Debye]			7.81824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51807991	Eh
Final Single Point Energy	-1513.5521205
CPCM Dielectric	-0.02948307	Eh
Nuclear Repulsion	2574.95944764	Eh
Dispersion correction	-0.034040595	Eh

Report data

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