oxpoconazole_CONF214_octanol

Title:	oxpoconazole_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435790
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF214_octanol
Cl	-4.836980	1.214301	-2.524376
O	1.939034	1.492464	-0.518042
O	1.980717	-1.347358	2.494093
N	1.883357	-0.593882	0.355513
N	1.719669	-2.882043	0.842864
N	2.161920	-5.026131	0.630456
C	1.861182	0.851548	0.733932
C	2.027729	-0.737720	-1.116847
C	2.618690	0.639885	-1.402923
C	0.517059	1.211076	1.362957
C	3.059305	1.259032	1.584682
C	2.995644	-1.818023	-1.574635
C	0.677747	-0.877506	-1.816069
C	0.281053	2.706216	1.544995
C	1.875386	-1.536805	1.300376
C	-1.176315	3.014773	1.909128
C	-2.136210	2.593649	0.830662
C	0.574046	-3.466639	0.363239
C	2.634124	-3.872581	1.006095
C	-2.181918	3.278747	-0.382262
C	-2.957067	1.480338	0.983145
C	0.872443	-4.789234	0.241400
C	-3.008129	2.865865	-1.415318
C	-3.792675	1.049997	-0.038328
C	-3.806710	1.747008	-1.234120
H	3.703902	0.646082	-1.228950
H	2.436157	0.970210	-2.426413
H	0.425417	0.713373	2.329808
H	-0.263553	0.794013	0.721788
H	3.996834	0.901596	1.156518
H	2.992046	0.891116	2.603793
H	3.110993	2.347443	1.627124
H	2.554514	-2.813120	-1.588683
H	3.904399	-1.838393	-0.972117
H	3.292551	-1.594899	-2.601442
H	-0.013717	-0.083066	-1.533683
H	0.819282	-0.822840	-2.896789
H	0.203306	-1.833722	-1.605228
H	0.924724	3.099713	2.335640
H	0.539158	3.250443	0.633667
H	-1.270810	4.088440	2.089671
H	-1.434065	2.517856	2.847919
H	-0.336255	-2.915598	0.202886
H	3.627328	-3.678187	1.379626
H	-1.558139	4.152130	-0.532361
H	-2.944764	0.926924	1.914558
H	0.224325	-5.580157	-0.102107
H	-3.026101	3.411072	-2.349550
H	-4.418504	0.178762	0.101531

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	1.734933
O2	C7	1.408642
O2	C9	1.404221
O3	C15	1.213237
N4	C8	1.486397
N4	C7	1.494309
N4	C15	1.334891
N5	C15	1.429416
N5	C19	1.357954
N5	C18	1.372678
N6	C19	1.301829
N6	C22	1.367566
C7	C11	1.524899
C7	C10	1.526958
C8	C13	1.526729
C8	C9	1.526064
C8	C12	1.521014
C9	H27	1.090855
C9	H26	1.099086
C10	H28	1.091287
C10	H29	1.092883
C10	C14	1.524559
C11	H32	1.090464
C11	H30	1.090892
C11	H31	1.085575
C12	H35	1.091911
C12	H34	1.090540
C12	H33	1.088582
C13	H37	1.091319
C13	H36	1.090412
C13	H38	1.088070
C14	H40	1.092392
C14	C16	1.533532
C14	H39	1.092827
C16	H41	1.092834
C16	C17	1.503939
C16	H42	1.093019
C17	C21	1.391589
C17	C20	1.393784
C18	H43	1.076107
C18	C22	1.361302
C19	H44	1.078781
C20	C23	1.385749
C20	H45	1.083710
C21	H46	1.083489
C21	C24	1.388107
C22	H47	1.078709
C23	H48	1.081833
C23	C25	1.386508
C24	H49	1.081792
C24	C25	1.384175

Solvation input


CPCM Dielectric	-0.03104575Eh
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	-1513.52157278	Eh
Nuclear Repulsion	2431.88476912	Eh
Electronic Energy	-3945.40634190	Eh
One Electron Energy	-6900.61436960	Eh
Two Electron Energy	2955.20802770	Eh
Potential Energy	-3021.68015167	Eh
Kinetic Energy	1508.15857889	Eh
Virial Ratio	2.00355599
Dispersion correction	-0.029106800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.94048	-22.35494	0.58554
y	5.49872	-3.53980	1.95893
z	5.14342	-6.15183	-1.00841
μ [Debye]			5.79460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52157278	Eh
Final Single Point Energy	-1513.55067958
CPCM Dielectric	-0.03104575	Eh
Nuclear Repulsion	2431.88476912	Eh
Dispersion correction	-0.029106800	Eh

Report data

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