fenbuconazole_CONF83_octanol

Title:	fenbuconazole_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437655
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF83_octanol
Cl	6.532057	-1.603208	1.969055
N	-3.316624	1.019427	0.487627
N	-4.237580	0.068503	0.663453
N	-5.149629	1.876004	-0.290935
N	-2.137775	-2.355430	-0.635897
C	-1.179575	0.059412	-0.342762
C	0.312554	-0.111537	0.032327
C	-1.934654	0.778887	0.802298
C	-1.345706	0.864241	-1.628160
C	0.585864	-0.984673	1.259333
C	2.065730	-1.153158	1.462279
C	-1.741085	-1.283458	-0.513648
C	-0.649998	2.063028	-1.777705
C	-2.242477	0.485964	-2.621745
C	2.773231	-0.319865	2.322973
C	2.770311	-2.126693	0.758606
C	-0.837108	2.854107	-2.900726
C	-2.430458	1.279076	-3.745831
C	-3.872864	2.088662	-0.090504
C	-1.728119	2.464677	-3.891121
C	4.145047	-0.449674	2.485590
C	4.140866	-2.271864	0.906376
C	-5.319167	0.626313	0.185492
C	4.818330	-1.427819	1.772411
H	0.737598	0.878308	0.205150
H	0.829226	-0.526064	-0.835668
H	-1.895016	0.202654	1.724411
H	-1.448612	1.736108	0.988229
H	0.122850	-1.966961	1.138865
H	0.147488	-0.537254	2.153292
H	0.043808	2.400662	-1.018709
H	-2.812295	-0.430497	-2.534162
H	2.250184	0.444467	2.885295
H	2.244423	-2.791999	0.083897
H	-0.283384	3.778692	-2.999148
H	-3.133320	0.964920	-4.506284
H	-3.319386	2.982200	-0.334006
H	-1.874870	3.083258	-4.766842
H	4.676892	0.204411	3.163430
H	4.669735	-3.036827	0.353946
H	-6.269699	0.115758	0.186153

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	1.733866
N2	C19	1.336750
N2	C8	1.437609
N2	N3	1.335414
N3	C23	1.307451
N4	C19	1.309780
N4	C23	1.348130
N5	C12	1.149535
C6	C9	1.525647
C6	C12	1.465536
C6	C8	1.548855
C6	C7	1.548019
C7	H26	1.091878
C7	H25	1.091019
C7	C10	1.530558
C8	H27	1.088075
C8	H28	1.089532
C9	C14	1.390864
C9	C13	1.394082
C10	H30	1.091568
C10	C11	1.503189
C10	H29	1.092604
C11	C16	1.392609
C11	C15	1.391305
C13	C17	1.386359
C13	H31	1.082330
C14	H32	1.082711
C14	C18	1.388500
C15	C21	1.387506
C15	H33	1.083507
C16	C22	1.386121
C16	H34	1.083708
C17	H35	1.082199
C17	C20	1.387962
C18	H36	1.082126
C18	C20	1.385655
C19	H37	1.078907
C20	H38	1.082158
C21	H39	1.081736
C21	C24	1.385172
C22	H40	1.081688
C22	C24	1.386141
C23	H41	1.078971

Solvation input


CPCM Dielectric	-0.03657017Eh
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	-1413.54306397	Eh
Nuclear Repulsion	2005.41738284	Eh
Electronic Energy	-3418.96044680	Eh
One Electron Energy	-5910.06417904	Eh
Two Electron Energy	2491.10373224	Eh
Potential Energy	-2822.28044238	Eh
Kinetic Energy	1408.73737841	Eh
Virial Ratio	2.00341134
Dispersion correction	-0.021933033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.76057	15.05072	1.29015
y	9.17100	-6.89146	2.27954
z	-6.60597	6.75958	0.15361
μ [Debye]			6.66920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.54306397	Eh
Final Single Point Energy	-1413.564997
CPCM Dielectric	-0.03657017	Eh
Nuclear Repulsion	2005.41738284	Eh
Dispersion correction	-0.021933033	Eh

Report data

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