oxpoconazole_CONF53_octanol

Title:	oxpoconazole_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211993
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_CONF53_octanol
Cl	-4.437074	1.159945	-2.559224
O	1.731055	1.437133	-0.630695
O	1.972811	-1.283323	2.461646
N	1.711639	-0.605230	0.311177
N	1.768782	-2.886591	0.870082
N	1.096771	-4.981038	0.875641
C	1.844937	0.847045	0.639243
C	1.195114	-0.775671	-1.076444
C	0.802894	0.678777	-1.359874
C	0.693428	1.298321	1.552926
C	3.213220	1.207865	1.182368
C	2.282351	-1.207477	-2.055078
C	-0.035121	-1.664306	-1.193233
C	0.494934	2.813082	1.615039
C	1.825685	-1.517807	1.280198
C	-0.961544	3.187222	1.924530
C	-1.893008	2.724088	0.838650
C	2.711791	-3.596406	0.168102
C	0.832258	-3.776669	1.291879
C	-1.883744	3.343336	-0.410317
C	-2.724686	1.621558	1.013625
C	2.270235	-4.883978	0.179212
C	-2.664586	2.875958	-1.455624
C	-3.511086	1.134076	-0.021654
C	-3.469297	1.764978	-1.252988
H	0.889490	0.930438	-2.416377
H	-0.229542	0.883002	-1.046992
H	0.855370	0.909323	2.557153
H	-0.224385	0.823758	1.196916
H	3.366524	0.820881	2.186642
H	3.313851	2.293256	1.229301
H	4.003747	0.824888	0.536136
H	2.590994	-2.239019	-1.902751
H	3.164194	-0.569416	-1.986188
H	1.898655	-1.140477	-3.074179
H	0.196909	-2.727919	-1.176857
H	-0.769282	-1.449643	-0.415057
H	-0.514630	-1.464522	-2.154044
H	1.140390	3.249733	2.380694
H	0.777318	3.282760	0.670681
H	-1.030515	4.272042	2.037075
H	-1.261292	2.753727	2.881913
H	3.607973	-3.145862	-0.222154
H	-0.023539	-3.472733	1.875164
H	-1.250832	4.206828	-0.579130
H	-2.759266	1.119816	1.973455
H	2.744951	-5.744132	-0.266794
H	-2.639953	3.371569	-2.417015
H	-4.143265	0.270550	0.136872

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	1.734621
O2	C7	1.404961
O2	C9	1.402957
O3	C15	1.213445
N4	C7	1.494824
N4	C8	1.490416
N4	C15	1.335966
N5	C15	1.430036
N5	C18	1.373273
N5	C19	1.359128
N6	C22	1.368010
N6	C19	1.301432
C7	C10	1.537673
C7	C11	1.515709
C8	C9	1.532837
C8	C12	1.525210
C8	C13	1.522101
C9	H27	1.097965
C9	H26	1.089509
C10	C14	1.528973
C10	H29	1.092856
C10	H28	1.089044
C11	H31	1.091056
C11	H32	1.090514
C11	H30	1.087118
C12	H35	1.090999
C12	H34	1.090649
C12	H33	1.087448
C13	H38	1.092246
C13	H37	1.091160
C13	H36	1.088751
C14	C16	1.535283
C14	H39	1.092477
C14	H40	1.091856
C16	C17	1.503747
C16	H42	1.092863
C16	H41	1.092821
C17	C20	1.394085
C17	C21	1.392076
C18	C22	1.361226
C18	H43	1.076305
C19	H44	1.079346
C20	C23	1.385938
C20	H45	1.083833
C21	C24	1.388476
C21	H46	1.083612
C22	H47	1.078954
C23	C25	1.386686
C23	H48	1.081901
C24	C25	1.384185
C24	H49	1.081877

Solvation input


CPCM Dielectric	-0.02987751Eh
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	-1513.52014460	Eh
Nuclear Repulsion	2474.65031531	Eh
Electronic Energy	-3988.17045991	Eh
One Electron Energy	-6985.92616251	Eh
Two Electron Energy	2997.75570260	Eh
Potential Energy	-3021.66796416	Eh
Kinetic Energy	1508.14781956	Eh
Virial Ratio	2.00356220
Dispersion correction	-0.031150622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.35105	-18.88894	0.46211
y	5.60851	-3.62820	1.98031
z	5.13400	-6.18105	-1.04705
μ [Debye]			5.81371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5201446	Eh
Final Single Point Energy	-1513.55129522
CPCM Dielectric	-0.02987751	Eh
Nuclear Repulsion	2474.65031531	Eh
Dispersion correction	-0.031150622	Eh

Report data

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