fenbuconazole_CONF7_octanol

Title:	fenbuconazole_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209223
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_CONF7_octanol
Cl	5.435397	-0.317928	-0.156807
N	-3.821066	0.749939	0.201442
N	-4.190511	0.995557	1.462388
N	-5.838450	-0.033491	0.350788
N	-2.265501	-2.220866	-0.891676
C	-1.394240	0.090586	-0.040739
C	-1.120624	-0.058226	1.473427
C	-2.526851	1.124211	-0.304336
C	-0.195044	0.572288	-0.855308
C	-0.158075	-1.173363	1.890386
C	1.257449	-1.006093	1.414192
C	-1.861431	-1.206079	-0.532042
C	0.550441	1.654416	-0.396173
C	0.132693	0.009869	-2.084052
C	2.108143	-0.090360	2.026923
C	1.739916	-1.728279	0.328832
C	1.616761	2.142146	-1.134209
C	1.199548	0.499214	-2.824152
C	-4.816091	0.136269	-0.449144
C	1.949733	1.563302	-2.350068
C	3.393789	0.123874	1.557305
C	3.021145	-1.526397	-0.159945
C	-5.403039	0.507977	1.505988
C	3.835654	-0.592750	0.456773
H	-2.071401	-0.245523	1.973514
H	-0.771484	0.903155	1.854080
H	-2.243257	2.074186	0.146390
H	-2.622042	1.280939	-1.377828
H	-0.549689	-2.139862	1.563902
H	-0.173151	-1.201508	2.982390
H	0.316694	2.125085	0.550053
H	-0.429086	-0.828678	-2.476451
H	1.762496	0.480276	2.881316
H	1.103806	-2.456753	-0.160025
H	2.189738	2.977059	-0.752198
H	1.444929	0.039461	-3.772860
H	-4.750542	-0.152289	-1.486775
H	2.785671	1.942123	-2.923621
H	4.039450	0.845179	2.040326
H	3.373476	-2.090119	-1.013311
H	-6.001188	0.548815	2.402963

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	1.735277
N2	C8	1.439056
N2	C19	1.337882
N2	N3	1.336713
N3	C23	1.307616
N4	C23	1.348057
N4	C19	1.309171
N5	C12	1.149957
C6	C8	1.555851
C6	C7	1.545868
C6	C9	1.527623
C6	C12	1.463211
C7	C10	1.530975
C7	H26	1.091352
C7	H25	1.090479
C8	H27	1.089051
C8	H28	1.089041
C9	C13	1.391960
C9	C14	1.390517
C10	C11	1.502813
C10	H29	1.092737
C10	H30	1.092471
C11	C15	1.392008
C11	C16	1.390084
C13	C17	1.385502
C13	H31	1.082363
C14	C18	1.387583
C14	H32	1.082928
C15	C21	1.385396
C15	H33	1.084013
C16	C22	1.386076
C16	H34	1.083647
C17	C20	1.387171
C17	H35	1.082273
C18	C20	1.385574
C18	H36	1.082419
C19	H37	1.079000
C20	H38	1.082248
C21	C24	1.385628
C21	H39	1.081882
C22	C24	1.384002
C22	H40	1.081736
C23	H41	1.078895

Solvation input


CPCM Dielectric	-0.03040480Eh
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	-1413.53978336	Eh
Nuclear Repulsion	2125.18500227	Eh
Electronic Energy	-3538.72478563	Eh
One Electron Energy	-6149.80598029	Eh
Two Electron Energy	2611.08119466	Eh
Potential Energy	-2822.28935398	Eh
Kinetic Energy	1408.74957063	Eh
Virial Ratio	2.00340033
Dispersion correction	-0.026233891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.00820	11.01822	1.01002
y	4.34756	-2.54533	1.80223
z	2.19850	-2.20810	-0.00959
μ [Debye]			5.25129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53978336	Eh
Final Single Point Energy	-1413.56601725
CPCM Dielectric	-0.0304048	Eh
Nuclear Repulsion	2125.18500227	Eh
Dispersion correction	-0.026233891	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License