fenbuconazole_CONF42_water

Title:	fenbuconazole_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466560
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_CONF42_water
Cl	-5.310176	-3.597221	2.820737
N	1.459001	3.205875	-1.327176
N	2.684901	3.409597	-0.808690
N	2.571866	4.149022	-2.854201
N	0.211885	0.462825	-3.305027
C	0.562043	0.953709	-0.760234
C	-0.618806	0.297231	-0.006732
C	0.435906	2.485000	-0.594888
C	1.908868	0.454824	-0.253319
C	-0.605359	-1.227039	-0.088239
C	-1.778140	-1.822499	0.635909
C	0.389948	0.658723	-2.184821
C	2.194056	0.576921	1.105882
C	2.862810	-0.105010	-1.092976
C	-2.981333	-2.055266	-0.023820
C	-1.694945	-2.136356	1.989534
C	3.409859	0.147512	1.611053
C	4.083982	-0.533627	-0.585626
C	1.381714	3.645952	-2.564284
C	4.362069	-0.408885	0.765548
C	-4.072810	-2.596422	0.638967
C	-2.774623	-2.678556	2.670749
C	3.349291	3.988927	-1.754880
C	-3.956802	-2.905628	1.984628
H	-1.552525	0.687199	-0.418422
H	-0.575523	0.618060	1.035947
H	-0.532479	2.828051	-0.954681
H	0.523735	2.753728	0.455058
H	0.321355	-1.611766	0.341051
H	-0.626947	-1.543296	-1.134052
H	1.469429	1.013871	1.782133
H	2.673334	-0.214756	-2.153158
H	-3.070636	-1.820908	-1.077751
H	-0.768028	-1.965984	2.524090
H	3.614426	0.250046	2.668576
H	4.816042	-0.965301	-1.255224
H	0.518223	3.619919	-3.209301
H	5.312570	-0.742598	1.160255
H	-4.997352	-2.778170	0.107783
H	-2.688672	-2.924679	3.720512
H	4.375239	4.310030	-1.694116
H	2.839094	4.575623	-3.734971

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	1.734647
N2	N3	1.346537
N2	C19	1.315324
N2	C8	1.450045
N3	C23	1.293179
N4	H42	1.014473
N4	C19	1.324233
N4	C23	1.355923
N5	C12	1.151062
C6	C9	1.523085
C6	C8	1.545348
C6	C12	1.464951
C6	C7	1.546975
C7	H25	1.092426
C7	H26	1.091780
C7	C10	1.526507
C8	H27	1.088533
C8	H28	1.087343
C9	C14	1.388684
C9	C13	1.394155
C10	H29	1.091377
C10	H30	1.092799
C10	C11	1.501459
C11	C16	1.392023
C11	C15	1.391796
C13	C17	1.384835
C13	H31	1.083201
C14	C18	1.390100
C14	H32	1.082558
C15	H33	1.083360
C15	C21	1.386888
C16	H34	1.083491
C16	C22	1.386989
C17	C20	1.389662
C17	H35	1.081996
C18	C20	1.385122
C18	H36	1.081950
C19	H37	1.078119
C20	H38	1.081947
C21	C24	1.385594
C21	H39	1.081650
C22	H40	1.081650
C22	C24	1.385594
C23	H41	1.076740

Solvation input


CPCM Dielectric	-0.13286800Eh
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	-1413.98980548	Eh
Nuclear Repulsion	2032.63472889	Eh
Electronic Energy	-3446.62453438	Eh
One Electron Energy	-5944.30442822	Eh
Two Electron Energy	2497.67989385	Eh
Potential Energy	-2823.01194036	Eh
Kinetic Energy	1409.02213487	Eh
Virial Ratio	2.00352562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.18483	-13.76728	4.41755
y	10.75450	-2.93733	7.81717
z	-5.54933	1.97959	-3.56974
μ [Debye]			24.56039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98980548	Eh
Dispersion correction	-0.02245037	Eh
Final Single Point Energy	-1414.01225586	Eh
CPCM Dielectric	-0.132868	Eh
Nuclear Repulsion	2032.63472889	Eh

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