fenbuconazole_CONF56_water

Title:	fenbuconazole_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209194
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF56_water
Cl	4.061240	0.722205	3.788656
N	-1.135808	1.466519	0.092370
N	-1.714420	1.338291	1.290952
N	-2.730618	2.942167	0.094619
N	-1.966535	-2.109845	0.765952
C	-0.633458	-0.716582	-0.998812
C	0.534507	-1.608339	-1.503780
C	-0.089569	0.576621	-0.334566
C	-1.544741	-0.306584	-2.151975
C	1.262851	-2.475221	-0.473812
C	1.979084	-1.714096	0.605557
C	-1.393763	-1.479129	-0.008408
C	-0.970586	0.163123	-3.331904
C	-2.929954	-0.295806	-2.031288
C	1.521607	-1.717919	1.919639
C	3.105406	-0.951809	0.300802
C	-1.766449	0.621561	-4.370369
C	-3.726725	0.163724	-3.071740
C	-1.762188	2.412947	-0.610453
C	-3.149079	0.623145	-4.244654
C	2.153833	-0.971766	2.905034
C	3.751645	-0.202609	1.270364
C	-2.656060	2.242936	1.243381
C	3.263946	-0.216250	2.568658
H	1.256632	-0.961475	-2.005119
H	0.132362	-2.274014	-2.268023
H	0.529990	0.353977	0.529549
H	0.531822	1.096882	-1.061745
H	1.986419	-3.069767	-1.036009
H	0.569725	-3.190862	-0.028717
H	0.104585	0.183071	-3.454013
H	-3.409894	-0.641871	-1.124479
H	0.650930	-2.303512	2.186804
H	3.488735	-0.935539	-0.712480
H	-1.301762	0.979756	-5.279272
H	-4.802549	0.162537	-2.957873
H	-1.469660	2.694171	-1.609941
H	-3.769565	0.981545	-5.055156
H	1.779272	-0.982849	3.919450
H	4.624266	0.382908	1.015056
H	-3.315926	2.411985	2.079531

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	C24	1.733427
N2	C8	1.438335
N2	N3	1.337099
N2	C19	1.334930
N3	C23	1.306649
N4	C23	1.346899
N4	C19	1.309602
N5	C12	1.151305
C6	C7	1.553823
C6	C8	1.552228
C6	C9	1.525883
C6	C12	1.463025
C7	C10	1.530622
C7	H25	1.091439
C7	H26	1.090372
C8	H28	1.088847
C8	H27	1.086333
C9	C13	1.393740
C9	C14	1.390502
C10	C11	1.502444
C10	H29	1.092292
C10	H30	1.091181
C11	C16	1.393757
C11	C15	1.391442
C13	C17	1.386352
C13	H31	1.082267
C14	C18	1.388723
C14	H32	1.082777
C15	C21	1.388329
C15	H33	1.082763
C16	C22	1.385271
C16	H34	1.083488
C17	C20	1.388334
C17	H35	1.081824
C18	C20	1.385810
C18	H36	1.081834
C19	H37	1.078720
C20	H38	1.081835
C21	C24	1.384306
C21	H39	1.081415
C22	C24	1.386940
C22	H40	1.081425
C23	H41	1.078493

Solvation input


CPCM Dielectric	-0.03885876Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1413.53082080	Eh
Nuclear Repulsion	2104.79247480	Eh
Electronic Energy	-3518.32329560	Eh
One Electron Energy	-6109.31120689	Eh
Two Electron Energy	2590.98791129	Eh
Potential Energy	-2822.29258869	Eh
Kinetic Energy	1408.76176790	Eh
Virial Ratio	2.00338528
Dispersion correction	-0.024551430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.72332	9.48014	1.75683
y	-5.79434	5.60013	-0.19421
z	-20.92735	17.65000	-3.27735
μ [Debye]			9.46463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.5308208	Eh
CPCM Dielectric	-0.03885876	Eh
Nuclear Repulsion	2104.7924748	Eh
Dispersion correction	-0.024551430	Eh

Report data

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