oxpoconazole_CONF385_octanol

Title:	oxpoconazole_CONF385_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212020
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_CONF385_octanol
Cl	-6.081278	1.984591	-2.033859
O	2.905916	1.544448	-0.259949
O	1.662767	-1.348844	2.416293
N	2.297568	-0.539178	0.396224
N	1.789577	-2.816902	0.687548
N	0.790396	-4.687649	0.106299
C	2.529986	0.841774	0.903848
C	2.600819	-0.625586	-1.053337
C	2.464236	0.854254	-1.401543
C	1.282746	1.473505	1.533753
C	3.704016	0.901836	1.870291
C	4.032171	-1.093863	-1.301540
C	1.611197	-1.429531	-1.884431
C	0.018977	1.472884	0.684757
C	1.919346	-1.501571	1.241726
C	-1.186257	1.990470	1.473668
C	-2.431298	2.005712	0.634189
C	2.785111	-3.742002	0.495094
C	0.609159	-3.447854	0.459264
C	-2.808320	3.144611	-0.072016
C	-3.209718	0.859190	0.494101
C	2.142833	-4.885422	0.128049
C	-3.926409	3.148889	-0.893428
C	-4.330672	0.841979	-0.322023
C	-4.679563	1.992261	-1.011850
H	3.091720	1.134481	-2.248443
H	1.427127	1.100920	-1.655991
H	1.552236	2.506850	1.772900
H	1.081526	0.988172	2.488567
H	3.956241	1.943506	2.072681
H	4.585456	0.416028	1.451204
H	3.469661	0.428586	2.821032
H	4.251003	-1.055768	-2.369753
H	4.187914	-2.121984	-0.980184
H	4.762115	-0.464361	-0.792039
H	0.577908	-1.233391	-1.596697
H	1.716520	-1.124869	-2.927641
H	1.792819	-2.502182	-1.855311
H	0.151748	2.098551	-0.201076
H	-0.208009	0.464439	0.325309
H	-0.974225	2.996962	1.843642
H	-1.338807	1.359918	2.353575
H	3.825161	-3.522450	0.664899
H	-0.340160	-2.942289	0.552880
H	-2.222782	4.052029	0.017652
H	-2.943916	-0.042312	1.033879
H	2.585469	-5.839949	-0.111065
H	-4.203948	4.046024	-1.430416
H	-4.923473	-0.058240	-0.413982

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	1.734752
O2	C7	1.410496
O2	C9	1.405235
O3	C15	1.211927
N4	C7	1.489540
N4	C8	1.483460
N4	C15	1.335712
N5	C15	1.433195
N5	C18	1.372566
N5	C19	1.357793
N6	C22	1.366994
N6	C19	1.301738
C7	C10	1.533451
C7	C11	1.521830
C8	C9	1.526378
C8	C12	1.526321
C8	C13	1.521971
C9	H27	1.095985
C9	H26	1.090643
C10	C14	1.522467
C10	H28	1.094357
C10	H29	1.089820
C11	H30	1.090713
C11	H31	1.090220
C11	H32	1.087564
C12	H33	1.091063
C12	H35	1.090267
C12	H34	1.088374
C13	H37	1.091879
C13	H36	1.090389
C13	H38	1.088308
C14	C16	1.530642
C14	H40	1.094389
C14	H39	1.092606
C16	C17	1.501694
C16	H42	1.093208
C16	H41	1.093099
C17	C21	1.392866
C17	C20	1.392107
C18	C22	1.361856
C18	H43	1.076448
C19	H44	1.079614
C20	C23	1.387393
C20	H45	1.083652
C21	C24	1.386684
C21	H46	1.083844
C22	H47	1.078992
C23	C25	1.385299
C23	H48	1.081774
C24	C25	1.385906
C24	H49	1.081787

Solvation input


CPCM Dielectric	-0.03129151Eh
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	-1513.52150092	Eh
Nuclear Repulsion	2387.24084145	Eh
Electronic Energy	-3900.76234237	Eh
One Electron Energy	-6811.09872130	Eh
Two Electron Energy	2910.33637892	Eh
Potential Energy	-3021.67883651	Eh
Kinetic Energy	1508.15733559	Eh
Virial Ratio	2.00355677
Dispersion correction	-0.028604810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.13568	-31.10571	2.02997
y	-0.07007	1.53184	1.46177
z	3.31953	-4.19110	-0.87158
μ [Debye]			6.73323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52150092	Eh
Final Single Point Energy	-1513.55010573
CPCM Dielectric	-0.03129151	Eh
Nuclear Repulsion	2387.24084145	Eh
Dispersion correction	-0.028604810	Eh

Report data

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