oxpoconazole_CONF358_water

Title:	oxpoconazole_CONF358_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435677
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_CONF358_water
Cl	-5.349940	4.519464	1.085291
O	1.796588	1.312681	0.609953
O	0.515616	-2.612983	0.796873
N	1.937915	-0.925685	0.268398
N	2.427208	-3.152439	-0.297305
N	3.067287	-4.720798	-1.702501
C	1.132987	0.117250	0.964113
C	3.085112	-0.313360	-0.449096
C	2.543662	1.108253	-0.566554
C	-0.334403	0.175586	0.521659
C	1.224373	-0.033188	2.474656
C	4.354083	-0.315951	0.398285
C	3.351696	-0.863990	-1.842323
C	-0.603076	0.197668	-0.976817
C	1.549092	-2.201061	0.307315
C	-2.093534	0.048149	-1.298449
C	-2.933162	1.150178	-0.716602
C	3.628027	-3.622381	0.173423
C	2.133688	-3.857534	-1.418918
C	-2.930256	2.420560	-1.289602
C	-3.703412	0.947840	0.424722
C	4.001963	-4.586930	-0.710472
C	-3.668394	3.460183	-0.745509
C	-4.448944	1.975052	0.986479
C	-4.422629	3.226358	0.394188
H	3.344064	1.847129	-0.609743
H	1.930076	1.220414	-1.467296
H	-0.740282	1.082162	0.978780
H	-0.876627	-0.652987	0.975744
H	0.747765	-0.950780	2.812860
H	0.714952	0.799844	2.960131
H	2.262365	-0.040046	2.807031
H	4.735387	-1.320534	0.565269
H	4.196013	0.153705	1.369127
H	5.134845	0.243001	-0.118606
H	3.933173	-1.783735	-1.839992
H	2.430161	-1.023368	-2.403424
H	3.940609	-0.125615	-2.389162
H	-0.239504	1.127727	-1.420113
H	-0.072979	-0.615247	-1.480650
H	-2.446054	-0.917500	-0.927906
H	-2.214268	0.029997	-2.383913
H	4.072384	-3.274386	1.089608
H	1.233232	-3.685192	-1.987904
H	-2.343957	2.607756	-2.181342
H	-3.728012	-0.029903	0.890120
H	4.890197	-5.196903	-0.676389
H	-3.656032	4.437844	-1.207780
H	-5.041165	1.795948	1.873522

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	1.734835
O2	C9	1.408573
O2	C7	1.412392
O3	C15	1.215491
N4	C8	1.485194
N4	C15	1.333897
N4	C7	1.489846
N5	C18	1.372733
N5	C15	1.428906
N5	C19	1.356956
N6	C22	1.369548
N6	C19	1.302786
C7	C11	1.520764
C7	C10	1.533754
C8	C12	1.525893
C8	C9	1.525761
C8	C13	1.521625
C9	H26	1.090159
C9	H27	1.095630
C10	C14	1.522532
C10	H29	1.089373
C10	H28	1.093425
C11	H32	1.089930
C11	H31	1.090476
C11	H30	1.087893
C12	H34	1.089999
C12	H35	1.090501
C12	H33	1.087411
C13	H38	1.091352
C13	H36	1.088141
C13	H37	1.090625
C14	H40	1.093472
C14	C16	1.532080
C14	H39	1.092568
C16	H42	1.092309
C16	H41	1.092726
C16	C17	1.502661
C17	C21	1.391706
C17	C20	1.393631
C18	H43	1.076080
C18	C22	1.360681
C19	H44	1.079012
C20	H45	1.083508
C20	C23	1.386254
C21	C24	1.388003
C21	H46	1.083135
C22	H47	1.078048
C23	H48	1.081512
C23	C25	1.386526
C24	C25	1.384654
C24	H49	1.081503

Solvation input


CPCM Dielectric	-0.03805527Eh
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	-1513.51061712	Eh
Nuclear Repulsion	2389.04792764	Eh
Electronic Energy	-3902.55854476	Eh
One Electron Energy	-6814.91201968	Eh
Two Electron Energy	2912.35347492	Eh
Potential Energy	-3021.67683247	Eh
Kinetic Energy	1508.16621535	Eh
Virial Ratio	2.00354364
Dispersion correction	-0.029296634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.31014	-26.51825	1.79189
y	-10.15535	11.50565	1.35030
z	-5.42114	5.03849	-0.38265
μ [Debye]			5.78538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51061712	Eh
Final Single Point Energy	-1513.53991375
CPCM Dielectric	-0.03805527	Eh
Nuclear Repulsion	2389.04792764	Eh
Dispersion correction	-0.029296634	Eh

Report data

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