fenbuconazole_CONF19_octanol

Title:	fenbuconazole_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209237
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_CONF19_octanol
Cl	3.775289	-3.542585	1.184060
N	-3.418979	0.301791	0.279368
N	-3.838849	1.045874	1.307105
N	-4.646913	-1.035501	1.466015
N	-0.608860	-1.835488	-0.173025
C	-1.033485	0.734419	-0.393563
C	-0.715072	1.450238	0.940526
C	-2.547050	0.838403	-0.733054
C	-0.275525	1.329861	-1.574847
C	0.769549	1.668253	1.237907
C	1.571226	0.398372	1.256277
C	-0.743755	-0.696788	-0.261830
C	0.417072	0.544648	-2.489384
C	-0.304010	2.710589	-1.763226
C	1.394637	-0.537959	2.272376
C	2.467837	0.101409	0.235630
C	1.080782	1.127366	-3.561204
C	0.359226	3.292276	-2.832362
C	-3.909550	-0.937521	0.387892
C	1.057909	2.502052	-3.735083
C	2.066990	-1.747685	2.259899
C	3.152325	-1.104789	0.205072
C	-4.569694	0.203787	1.989947
C	2.936369	-2.024772	1.215755
H	-1.169936	0.889084	1.758538
H	-1.215012	2.420501	0.933291
H	-2.806905	1.885655	-0.877046
H	-2.745793	0.316412	-1.668103
H	0.829343	2.162521	2.210627
H	1.198422	2.365123	0.516132
H	0.458115	-0.531176	-2.376359
H	-0.837346	3.350480	-1.070820
H	0.711023	-0.330552	3.087614
H	2.638068	0.818351	-0.558018
H	1.618989	0.498394	-4.258315
H	0.331196	4.366922	-2.956682
H	-3.711537	-1.714413	-0.333926
H	1.580056	2.956272	-4.567054
H	1.911997	-2.465803	3.053936
H	3.842590	-1.318305	-0.600127
H	-5.072936	0.495404	2.898761

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	1.734517
N2	C8	1.439865
N2	C19	1.337285
N2	N3	1.336486
N3	C23	1.307485
N4	C23	1.347703
N4	C19	1.309830
N5	C12	1.150096
C6	C8	1.554653
C6	C7	1.547119
C6	C9	1.524627
C6	C12	1.466169
C7	C10	1.529727
C7	H26	1.091514
C7	H25	1.091301
C8	H28	1.089169
C8	H27	1.088575
C9	C14	1.393811
C9	C13	1.390190
C10	C11	1.501873
C10	H29	1.092731
C10	H30	1.091109
C11	C15	1.392967
C11	C16	1.390618
C13	C17	1.388837
C13	H31	1.082523
C14	C18	1.386107
C14	H32	1.083205
C15	C21	1.384071
C15	H33	1.083955
C16	C22	1.387217
C16	H34	1.082987
C17	C20	1.385828
C17	H35	1.082237
C18	C20	1.388350
C18	H36	1.082176
C19	H37	1.078792
C20	H38	1.082187
C21	C24	1.386663
C21	H39	1.081763
C22	C24	1.383649
C22	H40	1.081850
C23	H41	1.078998

Solvation input


CPCM Dielectric	-0.03159227Eh
Parameters:
Epsilon	9.8629
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	-1413.54128488	Eh
Nuclear Repulsion	2109.62311166	Eh
Electronic Energy	-3523.16439654	Eh
One Electron Energy	-6119.26081473	Eh
Two Electron Energy	2596.09641819	Eh
Potential Energy	-2822.28776873	Eh
Kinetic Energy	1408.74648385	Eh
Virial Ratio	2.00340359
Dispersion correction	-0.024742517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.17534	7.35228	0.17694
y	20.44638	-17.51685	2.92953
z	-6.66080	5.18509	-1.47571
μ [Debye]			8.34978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54128488	Eh
Final Single Point Energy	-1413.5660274
CPCM Dielectric	-0.03159227	Eh
Nuclear Repulsion	2109.62311166	Eh
Dispersion correction	-0.024742517	Eh

Report data

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