oxpoconazole_CONF399_octanol

Title:	oxpoconazole_CONF399_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435747
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_CONF399_octanol
Cl	-6.937497	3.921416	0.511656
O	1.476280	0.943244	0.071960
O	1.248131	-3.100864	0.885982
N	2.178769	-1.201164	0.059185
N	3.242585	-3.280217	-0.176033
N	4.886993	-4.739866	-0.111339
C	1.001226	-0.340934	0.395857
C	3.354526	-0.358115	-0.288330
C	2.860489	0.960618	0.305256
C	-0.180345	-0.665954	-0.517978
C	0.645710	-0.397938	1.879937
C	4.658509	-0.761404	0.384015
C	3.534954	-0.206406	-1.795715
C	-1.487180	0.067223	-0.221639
C	2.138124	-2.514818	0.305944
C	-1.460369	1.586890	-0.406956
C	-2.819470	2.188847	-0.189039
C	3.580821	-3.538846	-1.481639
C	4.047896	-4.048772	0.603660
C	-3.718358	2.347256	-1.240508
C	-3.229791	2.570959	1.086013
C	4.597835	-4.440812	-1.414662
C	-4.984536	2.876171	-1.036124
C	-4.491258	3.100428	1.312747
C	-5.360364	3.250009	0.243947
H	3.096455	1.027330	1.375724
H	3.294091	1.829266	-0.190476
H	-0.386539	-1.734658	-0.446938
H	0.127142	-0.474957	-1.550353
H	1.531738	-0.325949	2.512214
H	0.119299	-1.309966	2.146119
H	-0.001510	0.444549	2.126404
H	4.515391	-1.022677	1.433168
H	5.337108	0.093482	0.354509
H	5.169659	-1.579977	-0.119337
H	2.614069	0.112490	-2.284568
H	4.297376	0.547767	-1.997078
H	3.869308	-1.127878	-2.266976
H	-2.243360	-0.347530	-0.894005
H	-1.832953	-0.173453	0.787461
H	-1.106097	1.821598	-1.414108
H	-0.752458	2.044498	0.284981
H	3.050734	-3.112744	-2.315525
H	3.983928	-4.034997	1.680647
H	-3.428257	2.060913	-2.244587
H	-2.552045	2.461758	1.924807
H	5.128850	-4.894700	-2.236673
H	-5.664638	2.997968	-1.868493
H	-4.786505	3.396341	2.310527

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	1.734879
O2	C9	1.403839
O2	C7	1.407018
O3	C15	1.213252
N4	C15	1.337247
N4	C8	1.487919
N4	C7	1.496647
N5	C18	1.373281
N5	C15	1.427575
N5	C19	1.359089
N6	C19	1.301122
N6	C22	1.368100
C7	C11	1.527133
C7	C10	1.528673
C8	C13	1.525706
C8	C12	1.521533
C8	C9	1.528226
C9	H26	1.098195
C9	H27	1.090096
C10	C14	1.527476
C10	H28	1.090730
C10	H29	1.093996
C11	H31	1.086166
C11	H32	1.090607
C11	H30	1.090872
C12	H33	1.090628
C12	H34	1.091878
C12	H35	1.088439
C13	H37	1.091151
C13	H36	1.090276
C13	H38	1.087654
C14	H40	1.093511
C14	C16	1.531159
C14	H39	1.093574
C16	H42	1.090559
C16	H41	1.093138
C16	C17	1.502330
C17	C20	1.392365
C17	C21	1.392886
C18	H43	1.076067
C18	C22	1.361009
C19	H44	1.078973
C20	H45	1.083663
C20	C23	1.387347
C21	C24	1.386739
C21	H46	1.083900
C22	H47	1.078746
C23	C25	1.385490
C23	H48	1.081763
C24	C25	1.385660
C24	H49	1.081804

Solvation input


CPCM Dielectric	-0.03162411Eh
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	-1513.52130643	Eh
Nuclear Repulsion	2322.08282389	Eh
Electronic Energy	-3835.60413033	Eh
One Electron Energy	-6680.85834471	Eh
Two Electron Energy	2845.25421438	Eh
Potential Energy	-3021.67477170	Eh
Kinetic Energy	1508.15346527	Eh
Virial Ratio	2.00355921
Dispersion correction	-0.027971104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.46822	-30.20756	1.26066
y	-6.22368	8.04630	1.82262
z	-3.52998	2.79276	-0.73722
μ [Debye]			5.93645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52130643	Eh
Final Single Point Energy	-1513.54927754
CPCM Dielectric	-0.03162411	Eh
Nuclear Repulsion	2322.08282389	Eh
Dispersion correction	-0.027971104	Eh

Report data

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