fenbuconazole_CONF3_water

Title:	fenbuconazole_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466510
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF3_water
Cl	4.614394	0.060624	1.697714
N	-3.086978	0.992813	-1.181800
N	-2.997463	1.448458	-2.437823
N	-3.133383	3.181940	-1.128961
N	-0.441155	-0.819336	-3.099360
C	-1.439308	-0.817451	-0.682180
C	-1.424817	-2.279688	-0.167990
C	-2.927277	-0.402141	-0.816292
C	-0.721574	0.161950	0.241693
C	-0.111943	-3.042119	-0.362006
C	1.107731	-2.334342	0.159269
C	-0.854331	-0.806343	-2.024883
C	-1.118045	0.233986	1.576293
C	0.267985	1.025864	-0.210155
C	2.102684	-1.893757	-0.705919
C	1.247793	-2.062095	1.518519
C	-0.524034	1.137218	2.441605
C	0.869892	1.926431	0.660369
C	-3.151934	2.070278	-0.412051
C	0.478135	1.985096	1.987995
C	3.193466	-1.168635	-0.244023
C	2.323665	-1.335856	1.999405
C	-3.036977	2.765303	-2.381409
C	3.284574	-0.883563	1.106737
H	-2.212965	-2.832659	-0.683696
H	-1.702106	-2.259552	0.885852
H	-3.444632	-1.014735	-1.553200
H	-3.428869	-0.530974	0.140740
H	0.025646	-3.272524	-1.420033
H	-0.231643	-4.003437	0.143313
H	-1.897067	-0.415449	1.956455
H	0.595437	1.003453	-1.241620
H	-2.958114	0.826356	-3.241936
H	0.494309	-2.403857	2.217704
H	-0.843383	1.174472	3.474598
H	1.646923	2.582616	0.291143
H	-3.232186	2.007220	0.661264
H	0.947273	2.686812	2.664876
H	3.950001	-0.823044	-0.935410
H	2.407484	-1.120078	3.055842
H	-3.001272	3.381467	-3.264973
H	2.024691	-2.101279	-1.766035

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.734694
N2	N3	1.339111
N2	C19	1.325769
N2	C8	1.450861
N3	H33	1.017427
N3	C23	1.318645
N4	C19	1.322912
N4	C23	1.323445
N5	C12	1.151253
C6	C7	1.550077
C6	C12	1.464641
C6	C8	1.550652
C6	C9	1.525749
C7	H26	1.089898
C7	H25	1.092203
C7	C10	1.530549
C8	H27	1.089018
C8	H28	1.088165
C9	C13	1.394107
C9	C14	1.389151
C10	H30	1.092615
C10	H29	1.091530
C10	C11	1.503423
C11	C16	1.393304
C11	C15	1.390179
C13	C17	1.384717
C13	H31	1.083127
C14	C18	1.389649
C14	H32	1.082426
C15	H42	1.083049
C15	C21	1.388868
C16	C22	1.384260
C16	H34	1.083235
C17	H35	1.081872
C17	C20	1.388885
C18	C20	1.385462
C18	H36	1.081981
C19	H37	1.078157
C20	H38	1.081972
C21	H39	1.081570
C21	C24	1.383517
C22	H40	1.081501
C22	C24	1.387361
C23	H41	1.077784

Solvation input


CPCM Dielectric	-0.13417577Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.97494491	Eh
Nuclear Repulsion	2208.67107973	Eh
Electronic Energy	-3622.64602465	Eh
One Electron Energy	-6294.65667146	Eh
Two Electron Energy	2672.01064681	Eh
Potential Energy	-2822.99186566	Eh
Kinetic Energy	1409.01692075	Eh
Virial Ratio	2.00351878

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.99495	9.83301	-7.16194
y	-6.43365	6.92747	0.49382
z	-0.83459	-1.03107	-1.86567
μ [Debye]			18.85356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.97494491	Eh
Dispersion correction	-0.02884336	Eh
Final Single Point Energy	-1414.00378828	Eh
CPCM Dielectric	-0.13417577	Eh
Nuclear Repulsion	2208.67107973	Eh

Report data

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