fenbuconazole_CONF10_octanol

Title:	fenbuconazole_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209244
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_CONF10_octanol
Cl	5.100422	0.727613	-0.351295
N	-3.467945	0.677921	0.360448
N	-4.300577	0.122181	-0.522690
N	-4.097366	2.317601	-0.911058
N	-2.315314	-2.659620	-0.986458
C	-1.518288	-0.828601	0.701521
C	-0.816381	-1.604669	1.842344
C	-2.753923	-0.122954	1.316047
C	-0.648283	0.215275	0.012018
C	0.355853	-2.506883	1.445251
C	1.583659	-1.767831	0.992058
C	-1.982751	-1.830116	-0.262789
C	0.130975	1.072455	0.784494
C	-0.661879	0.385586	-1.366860
C	2.420865	-1.155936	1.920410
C	1.884829	-1.626684	-0.358006
C	0.914622	2.045168	0.186915
C	0.116458	1.366848	-1.966158
C	-3.347091	1.984904	0.110045
C	0.915824	2.192757	-1.193383
C	3.509057	-0.396459	1.519945
C	2.962955	-0.865475	-0.780451
C	-4.653269	1.141155	-1.262785
C	3.762153	-0.247680	0.166306
H	-1.572801	-2.227468	2.326008
H	-0.493534	-0.886558	2.598366
H	-3.439627	-0.852311	1.744739
H	-2.410221	0.526888	2.119624
H	0.039459	-3.217802	0.678342
H	0.598906	-3.106997	2.325046
H	0.147282	0.982851	1.862866
H	-1.270025	-0.251117	-1.997671
H	2.220029	-1.260646	2.980552
H	1.259587	-2.102476	-1.103753
H	1.531775	2.685351	0.803942
H	0.097365	1.477927	-3.042630
H	-2.719412	2.639832	0.694143
H	1.533898	2.948960	-1.660060
H	4.145418	0.075929	2.256412
H	3.168093	-0.751948	-1.836165
H	-5.346956	1.034786	-2.082616

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	1.734956
N2	C8	1.436801
N2	C19	1.336230
N2	N3	1.334937
N3	C23	1.307838
N4	C23	1.347874
N4	C19	1.310058
N5	C12	1.149944
C6	C8	1.549959
C6	C7	1.548041
C6	C9	1.523811
C6	C12	1.465828
C7	C10	1.531602
C7	H25	1.092694
C7	H26	1.091551
C8	H28	1.089111
C8	H27	1.089003
C9	C13	1.392379
C9	C14	1.389423
C10	C11	1.503027
C10	H29	1.092548
C10	H30	1.092360
C11	C15	1.391821
C11	C16	1.390431
C13	C17	1.384693
C13	H31	1.082211
C14	C18	1.388467
C14	H32	1.083123
C15	C21	1.386124
C15	H33	1.084067
C16	C22	1.385733
C16	H34	1.083256
C17	C20	1.388167
C17	H35	1.082328
C18	C20	1.385025
C18	H36	1.082356
C19	H37	1.078926
C20	H38	1.082426
C21	C24	1.385111
C21	H39	1.081892
C22	C24	1.384463
C22	H40	1.081435
C23	H41	1.079184

Solvation input


CPCM Dielectric	-0.03580139Eh
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	-1413.54021902	Eh
Nuclear Repulsion	2168.83397131	Eh
Electronic Energy	-3582.37419032	Eh
One Electron Energy	-6237.33827430	Eh
Two Electron Energy	2654.96408398	Eh
Potential Energy	-2822.29978027	Eh
Kinetic Energy	1408.75956125	Eh
Virial Ratio	2.00339352
Dispersion correction	-0.027777959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.53079	10.41438	0.88359
y	-3.08687	3.60595	0.51909
z	8.02010	-5.22220	2.79790
μ [Debye]			7.57371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54021902	Eh
Final Single Point Energy	-1413.56799698
CPCM Dielectric	-0.03580139	Eh
Nuclear Repulsion	2168.83397131	Eh
Dispersion correction	-0.027777959	Eh

Report data

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