oxpoconazole_CONF169_water

Title:	oxpoconazole_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435698
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_CONF169_water
Cl	-4.676532	1.485772	-2.711439
O	2.398644	1.544552	0.499999
O	1.816488	-2.284423	-1.631541
N	2.307866	-0.598685	-0.192047
N	1.004345	-2.442044	0.475647
N	-0.731059	-3.422014	1.409028
C	1.977871	0.287809	0.974153
C	3.133202	0.140420	-1.179850
C	3.523804	1.339001	-0.321748
C	0.475734	0.372809	1.241174
C	2.774181	-0.078561	2.223531
C	4.367442	-0.627988	-1.623636
C	2.300277	0.612968	-2.371457
C	0.045693	1.586264	2.057766
C	1.744477	-1.760479	-0.537268
C	-1.453402	1.539580	2.374579
C	-2.302547	1.527379	1.134719
C	1.464653	-3.015478	1.635204
C	-0.320311	-2.730718	0.385035
C	-2.855182	0.345746	0.647715
C	-2.508119	2.697537	0.406847
C	0.376914	-3.612027	2.192524
C	-3.585731	0.321220	-0.532034
C	-3.236578	2.695479	-0.772731
C	-3.767864	1.501052	-1.234438
H	4.426684	1.138517	0.267373
H	3.698399	2.236528	-0.913362
H	0.154126	-0.519233	1.779641
H	-0.047862	0.377015	0.281373
H	3.819769	-0.286269	1.999040
H	2.362201	-0.946714	2.730048
H	2.741854	0.750695	2.929774
H	4.127375	-1.454602	-2.288028
H	4.921782	-1.017711	-0.769769
H	5.030021	0.047071	-2.167276
H	1.932683	-0.214535	-2.973200
H	1.445317	1.207778	-2.047543
H	2.916278	1.240851	-3.016335
H	0.590292	1.625407	3.003915
H	0.271057	2.511123	1.524074
H	-1.706973	2.406287	2.988581
H	-1.669325	0.654025	2.977322
H	2.500696	-2.991664	1.924589
H	-0.928726	-2.395956	-0.440439
H	-2.714512	-0.579018	1.194772
H	-2.094064	3.632941	0.764194
H	0.335658	-4.177257	3.109524
H	-4.005276	-0.607542	-0.894598
H	-3.387849	3.614733	-1.322350

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	1.734198
O2	C7	1.407578
O2	C9	1.408369
O3	C15	1.215375
N4	C15	1.336544
N4	C7	1.501596
N4	C8	1.484322
N5	C18	1.373056
N5	C15	1.427699
N5	C19	1.358770
N6	C22	1.370246
N6	C19	1.301985
C7	C11	1.526199
C7	C10	1.528051
C8	C13	1.528723
C8	C9	1.524961
C8	C12	1.520114
C9	H27	1.089057
C9	H26	1.096563
C10	H28	1.090467
C10	H29	1.093338
C10	C14	1.524543
C11	H32	1.089720
C11	H31	1.086267
C11	H30	1.089400
C12	H33	1.087354
C12	H34	1.090076
C12	H35	1.090990
C13	H38	1.090670
C13	H37	1.090723
C13	H36	1.087190
C14	H39	1.092391
C14	C16	1.532917
C14	H40	1.091320
C16	H42	1.092762
C16	H41	1.092006
C16	C17	1.502814
C17	C21	1.393315
C17	C20	1.392421
C18	H43	1.075963
C18	C22	1.360019
C19	H44	1.078722
C20	H45	1.083627
C20	C23	1.387844
C21	H46	1.083568
C21	C24	1.386384
C22	H47	1.077996
C23	H48	1.081698
C23	C25	1.385116
C24	H49	1.081662
C24	C25	1.386396

Solvation input


CPCM Dielectric	-0.03602247Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51024102	Eh
Nuclear Repulsion	2465.70281902	Eh
Electronic Energy	-3979.21306004	Eh
One Electron Energy	-6968.59742334	Eh
Two Electron Energy	2989.38436330	Eh
Potential Energy	-3021.68080786	Eh
Kinetic Energy	1508.17056684	Eh
Virial Ratio	2.00354050
Dispersion correction	-0.030014563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.21384	-27.51334	2.70051
y	4.15617	-2.24787	1.90830
z	13.57560	-12.01229	1.56331
μ [Debye]			9.29697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51024102	Eh
Final Single Point Energy	-1513.54025558
CPCM Dielectric	-0.03602247	Eh
Nuclear Repulsion	2465.70281902	Eh
Dispersion correction	-0.030014563	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License