fenbuconazole_CONF74_octanol

Title:	fenbuconazole_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209222
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_CONF74_octanol
Cl	6.325723	-1.814510	2.536672
N	-3.765060	0.670160	0.369287
N	-4.055564	1.954678	0.150581
N	-5.667449	0.637714	-0.671689
N	-2.136285	-2.415567	-1.036805
C	-1.429805	-0.098332	-0.052541
C	-0.104193	-0.304614	0.713746
C	-2.519407	0.288723	0.979954
C	-1.314511	0.961212	-1.139920
C	1.053932	-0.717301	-0.180000
C	2.347591	-0.990622	0.544142
C	-1.815627	-1.390255	-0.626488
C	-1.660851	0.712311	-2.461704
C	-0.871415	2.235226	-0.790621
C	2.575155	-0.626743	1.867164
C	3.383325	-1.622421	-0.144943
C	-1.558364	1.712953	-3.420371
C	-0.765989	3.231897	-1.746160
C	-4.735401	-0.105042	-0.128467
C	-1.109068	2.974377	-3.067354
C	3.793456	-0.876698	2.486737
C	4.604476	-1.879080	0.453946
C	-5.201649	1.887461	-0.473138
C	4.800902	-1.500130	1.773680
H	-0.268963	-1.052737	1.493591
H	0.122703	0.632786	1.225274
H	-2.691528	-0.538088	1.668775
H	-2.170554	1.136509	1.566340
H	1.233702	0.061488	-0.926961
H	0.784598	-1.612694	-0.747815
H	-2.014201	-0.263783	-2.769341
H	-0.603686	2.466185	0.233168
H	1.805144	-0.138003	2.449261
H	3.235552	-1.922623	-1.175689
H	-1.831125	1.497388	-4.445267
H	-0.416919	4.214519	-1.456664
H	-4.726308	-1.182163	-0.062554
H	-1.026340	3.753233	-3.814290
H	3.945373	-0.584165	3.517034
H	5.390565	-2.371204	-0.102728
H	-5.727916	2.773616	-0.792303

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	1.733802
N2	C8	1.438770
N2	C19	1.338006
N2	N3	1.334995
N3	C23	1.306543
N4	C23	1.348429
N4	C19	1.309767
N5	C12	1.149977
C6	C8	1.550190
C6	C7	1.544990
C6	C9	1.522603
C6	C12	1.465380
C7	C10	1.519982
C7	H25	1.093158
C7	H26	1.091724
C8	H27	1.089824
C8	H28	1.088250
C9	C14	1.393361
C9	C13	1.388890
C10	C11	1.507528
C10	H29	1.093975
C10	H30	1.093930
C11	C16	1.395261
C11	C15	1.390892
C13	C17	1.389543
C13	H31	1.082708
C14	C18	1.384746
C14	H32	1.083127
C15	C21	1.389462
C15	H33	1.081952
C16	C22	1.384107
C16	H34	1.083695
C17	C20	1.384803
C17	H35	1.082256
C18	C20	1.389091
C18	H36	1.082222
C19	H37	1.079174
C20	H38	1.082300
C21	C24	1.382774
C21	H39	1.081742
C22	C24	1.387041
C22	H40	1.081669
C23	H41	1.078932

Solvation input


CPCM Dielectric	-0.03336034Eh
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	-1413.54240519	Eh
Nuclear Repulsion	2009.67382490	Eh
Electronic Energy	-3423.21623009	Eh
One Electron Energy	-5918.69905052	Eh
Two Electron Energy	2495.48282042	Eh
Potential Energy	-2822.27822403	Eh
Kinetic Energy	1408.73581884	Eh
Virial Ratio	2.00341199
Dispersion correction	-0.021856419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.97266	13.78923	0.81657
y	8.83278	-7.71429	1.11849
z	-7.47368	8.23224	0.75856
μ [Debye]			4.01349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54240519	Eh
Final Single Point Energy	-1413.56426161
CPCM Dielectric	-0.03336034	Eh
Nuclear Repulsion	2009.6738249	Eh
Dispersion correction	-0.021856419	Eh

Report data

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