fenbuconazole_CONF32_water

Title:	fenbuconazole_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209200
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_CONF32_water
Cl	5.149657	-0.999471	-0.689535
N	-3.790427	0.754176	0.214440
N	-4.575958	-0.201202	-0.290406
N	-5.500837	0.683148	1.553756
N	-1.899566	-2.268548	-0.506396
C	-1.325893	0.225117	0.028384
C	-1.072851	0.325338	1.551586
C	-2.533136	1.108413	-0.389745
C	-0.137905	0.711266	-0.804474
C	-0.142158	-0.728680	2.155349
C	1.208487	-0.826521	1.504320
C	-1.640807	-1.168073	-0.290148
C	0.506343	-0.091107	-1.737300
C	0.292547	2.027396	-0.646244
C	1.596953	-1.977965	0.830634
C	2.086068	0.254751	1.523095
C	1.565036	0.404712	-2.486160
C	1.342310	2.525629	-1.400581
C	-4.353651	1.265705	1.311527
C	1.985769	1.714490	-2.324313
C	2.812647	-2.048696	0.164236
C	3.298162	0.208607	0.857970
C	-5.580717	-0.205234	0.544887
C	3.646274	-0.945622	0.173911
H	-2.026648	0.244481	2.076081
H	-0.694711	1.327914	1.758731
H	-2.317433	2.139267	-0.115025
H	-2.654022	1.074925	-1.470702
H	-0.630160	-1.705042	2.131756
H	-0.029479	-0.477271	3.212891
H	0.202171	-1.118150	-1.888642
H	-0.178670	2.681058	0.077295
H	0.934833	-2.834708	0.802282
H	1.814038	1.162121	2.047764
H	2.059003	-0.242054	-3.198717
H	1.659287	3.550645	-1.260662
H	-3.907514	2.066137	1.880699
H	2.808700	2.100718	-2.911250
H	3.092365	-2.948951	-0.365678
H	3.957824	1.064879	0.866957
H	-6.417203	-0.873585	0.415276

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	1.734531
N2	C8	1.439203
N2	N3	1.335917
N2	C19	1.335097
N3	C23	1.306626
N4	C23	1.346633
N4	C19	1.309230
N5	C12	1.150984
C6	C8	1.553216
C6	C7	1.547326
C6	C9	1.530134
C6	C12	1.463425
C7	C10	1.530253
C7	H25	1.091495
C7	H26	1.091356
C8	H27	1.088420
C8	H28	1.088211
C9	C14	1.393745
C9	C13	1.388892
C10	C11	1.502549
C10	H30	1.092839
C10	H29	1.091781
C11	C16	1.392713
C11	C15	1.389454
C13	C17	1.388329
C13	H31	1.081777
C14	C18	1.385375
C14	H32	1.082972
C15	C21	1.388165
C15	H33	1.083151
C16	C22	1.383363
C16	H34	1.082866
C17	C20	1.385182
C17	H35	1.081687
C18	C20	1.387540
C18	H36	1.081993
C19	H37	1.078743
C20	H38	1.082073
C21	C24	1.382678
C21	H39	1.081439
C22	C24	1.386132
C22	H40	1.080942
C23	H41	1.078518

Solvation input


CPCM Dielectric	-0.04078737Eh
Parameters:
Epsilon	78.3550
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	-1413.52984960	Eh
Nuclear Repulsion	2140.79330254	Eh
Electronic Energy	-3554.32315214	Eh
One Electron Energy	-6181.05170956	Eh
Two Electron Energy	2626.72855741	Eh
Potential Energy	-2822.30437733	Eh
Kinetic Energy	1408.77452772	Eh
Virial Ratio	2.00337550
Dispersion correction	-0.026779171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27191	10.34903	1.07712
y	8.50363	-5.67326	2.83036
z	4.73630	-3.99053	0.74577
μ [Debye]			7.92752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.5298496	Eh
Final Single Point Energy	-1413.55662877
CPCM Dielectric	-0.04078737	Eh
Nuclear Repulsion	2140.79330254	Eh
Dispersion correction	-0.026779171	Eh

Report data

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