oxpoconazole_CONF131_octanol

Title:	oxpoconazole_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212200
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_CONF131_octanol
Cl	-5.744474	0.234478	1.075808
O	3.098708	1.624431	0.673496
O	0.162875	-1.240461	1.121536
N	2.057370	-0.329997	0.264499
N	1.179003	-2.337672	-0.585542
N	1.174572	-4.425062	-1.280242
C	1.966450	0.905338	1.094183
C	3.383765	-0.419783	-0.399893
C	4.103246	0.690863	0.373033
C	0.731027	1.747230	0.787190
C	2.064407	0.599360	2.587114
C	4.105650	-1.742628	-0.184189
C	3.334916	-0.060182	-1.881331
C	0.502133	2.059742	-0.683930
C	1.095310	-1.254745	0.346188
C	-0.736865	2.930552	-0.911435
C	-2.004787	2.283174	-0.428626
C	0.896520	-2.298696	-1.930220
C	1.308036	-3.647181	-0.245473
C	-2.539734	1.184214	-1.098337
C	-2.655373	2.731449	0.716504
C	0.902335	-3.597745	-2.335215
C	-3.685646	0.550062	-0.645823
C	-3.804169	2.110814	1.187265
C	-4.309658	1.020912	0.499406
H	4.578902	0.297052	1.280357
H	4.873941	1.175887	-0.225616
H	0.842613	2.681839	1.346542
H	-0.143422	1.250983	1.207622
H	2.157451	1.535955	3.138695
H	2.932151	-0.018332	2.822813
H	1.180528	0.084281	2.954173
H	4.020987	-2.088988	0.846653
H	5.167288	-1.598467	-0.393921
H	3.761250	-2.531603	-0.850256
H	2.823699	-0.814532	-2.474893
H	2.848519	0.900126	-2.052583
H	4.353013	0.009627	-2.267127
H	1.367630	2.580025	-1.099191
H	0.391324	1.136614	-1.259926
H	-0.817765	3.144811	-1.980109
H	-0.601989	3.893279	-0.412150
H	0.682009	-1.384696	-2.457351
H	1.524211	-3.957855	0.765347
H	-2.058473	0.811519	-1.995272
H	-2.262278	3.582757	1.259336
H	0.721414	-3.977225	-3.328839
H	-4.085970	-0.300280	-1.181551
H	-4.293921	2.476115	2.080056

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	1.734766
O2	C7	1.405731
O2	C9	1.403896
O3	C15	1.212767
N4	C7	1.490870
N4	C8	1.486204
N4	C15	1.336934
N5	C15	1.431033
N5	C18	1.374582
N5	C19	1.359084
N6	C22	1.368040
N6	C19	1.301406
C7	C11	1.527109
C7	C10	1.526203
C8	C9	1.532515
C8	C13	1.525240
C8	C12	1.522355
C9	H26	1.097530
C9	H27	1.089770
C10	C14	1.521266
C10	H28	1.094906
C10	H29	1.089810
C11	H30	1.090921
C11	H31	1.090907
C11	H32	1.086867
C12	H34	1.091717
C12	H33	1.090765
C12	H35	1.088457
C13	H38	1.090978
C13	H37	1.090000
C13	H36	1.087521
C14	C16	1.531400
C14	H40	1.093716
C14	H39	1.091889
C16	C17	1.503273
C16	H41	1.092939
C16	H42	1.092850
C17	C20	1.393698
C17	C21	1.391235
C18	C22	1.360729
C18	H43	1.076698
C19	H44	1.079355
C20	C23	1.385652
C20	H45	1.083977
C21	C24	1.387997
C21	H46	1.083474
C22	H47	1.078900
C23	C25	1.386593
C23	H48	1.081825
C24	C25	1.384397
C24	H49	1.081840

Solvation input


CPCM Dielectric	-0.03242319Eh
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	-1513.52176608	Eh
Nuclear Repulsion	2451.79147925	Eh
Electronic Energy	-3965.31324532	Eh
One Electron Energy	-6940.90986113	Eh
Two Electron Energy	2975.59661580	Eh
Potential Energy	-3021.67668449	Eh
Kinetic Energy	1508.15491841	Eh
Virial Ratio	2.00355855
Dispersion correction	-0.030111108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.10153	-33.31395	2.78758
y	8.36391	-6.28729	2.07662
z	-5.57040	4.95270	-0.61770
μ [Debye]			8.97386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52176608	Eh
Final Single Point Energy	-1513.55187718
CPCM Dielectric	-0.03242319	Eh
Nuclear Repulsion	2451.79147925	Eh
Dispersion correction	-0.030111108	Eh

Report data

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