fenbuconazole_CONF17_water

Title:	fenbuconazole_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209209
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF17_water
Cl	4.827963	-1.739651	-1.908658
N	-3.277315	0.137193	-0.603935
N	-3.903631	1.258861	-0.234878
N	-3.712675	1.167593	-2.468757
N	-0.010288	-1.280725	-1.564768
C	-1.190055	-0.466318	0.623036
C	-0.750104	-1.348975	1.813965
C	-2.697296	-0.748619	0.371561
C	-0.985055	1.021633	0.859596
C	0.649586	-1.078705	2.365577
C	1.738643	-1.240481	1.344988
C	-0.482602	-0.903316	-0.584701
C	-1.426043	1.581985	2.055729
C	-0.439692	1.853947	-0.110199
C	2.377540	-0.134696	0.794590
C	2.095172	-2.506833	0.887783
C	-1.313854	2.944571	2.279562
C	-0.330112	3.220415	0.111773
C	-3.163582	0.104708	-1.934655
C	-0.765558	3.770497	1.306672
C	3.328740	-0.276827	-0.205090
C	3.042718	-2.670240	-0.108112
C	-4.144932	1.835177	-1.381817
C	3.645642	-1.546934	-0.653641
H	-0.837897	-2.395842	1.514572
H	-1.470309	-1.208078	2.621786
H	-2.840449	-1.780194	0.052809
H	-3.241445	-0.610432	1.303047
H	0.805990	-1.776480	3.190607
H	0.691759	-0.077972	2.797475
H	-1.868333	0.960809	2.824972
H	-0.090402	1.450414	-1.052148
H	2.127567	0.860381	1.140905
H	1.620451	-3.385824	1.307907
H	-1.658553	3.362210	3.216316
H	0.098111	3.851763	-0.655613
H	-2.704686	-0.711999	-2.468811
H	-0.678498	4.834692	1.481320
H	3.811959	0.594826	-0.625180
H	3.306917	-3.660712	-0.453107
H	-4.664851	2.778575	-1.438863

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	1.734961
N2	C8	1.439680
N2	N3	1.336643
N2	C19	1.335966
N3	C23	1.306076
N4	C23	1.346831
N4	C19	1.310150
N5	C12	1.151542
C6	C8	1.553933
C6	C7	1.546270
C6	C9	1.520521
C6	C12	1.466317
C7	C10	1.528546
C7	H25	1.092371
C7	H26	1.091385
C8	H27	1.089148
C8	H28	1.087594
C9	C13	1.392551
C9	C14	1.389485
C10	C11	1.501272
C10	H29	1.091800
C10	H30	1.090771
C11	C16	1.392766
C11	C15	1.390643
C13	C17	1.385398
C13	H31	1.083150
C14	C18	1.388710
C14	H32	1.082640
C15	C21	1.387207
C15	H33	1.082866
C16	C22	1.384324
C16	H34	1.083739
C17	C20	1.388991
C17	H35	1.082011
C18	C20	1.385636
C18	H36	1.082061
C19	H37	1.078387
C20	H38	1.081939
C21	C24	1.383762
C21	H39	1.081552
C22	C24	1.386700
C22	H40	1.081599
C23	H41	1.078689

Solvation input


CPCM Dielectric	-0.03921861Eh
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	-1413.53132597	Eh
Nuclear Repulsion	2134.12054166	Eh
Electronic Energy	-3547.65186763	Eh
One Electron Energy	-6168.63788457	Eh
Two Electron Energy	2620.98601694	Eh
Potential Energy	-2822.30555768	Eh
Kinetic Energy	1408.77423171	Eh
Virial Ratio	2.00337676
Dispersion correction	-0.025785026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.70870	12.84012	-0.86858
y	5.22112	-5.78933	-0.56821
z	16.50614	-13.31412	3.19202
μ [Debye]			8.53161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53132597	Eh
Final Single Point Energy	-1413.557111
CPCM Dielectric	-0.03921861	Eh
Nuclear Repulsion	2134.12054166	Eh
Dispersion correction	-0.025785026	Eh

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