fenbuconazole_CONF28_water

Title:	fenbuconazole_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437638
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_CONF28_water
Cl	6.271621	-1.326585	2.698977
N	-3.611252	0.925848	0.438147
N	-3.831560	2.120976	-0.117957
N	-5.577521	0.757214	-0.472944
N	-2.376701	-2.499972	-0.424685
C	-1.393692	-0.114775	0.003318
C	-0.025595	-0.322349	0.688530
C	-2.336312	0.586566	1.013914
C	-1.305374	0.700200	-1.278975
C	1.006103	-1.016905	-0.197270
C	2.331610	-1.114025	0.501980
C	-1.947107	-1.443663	-0.265563
C	-0.585768	1.892770	-1.272757
C	-1.977877	0.327927	-2.436287
C	2.640423	-2.206157	1.307569
C	3.266019	-0.087922	0.392738
C	-0.531618	2.688841	-2.404784
C	-1.925868	1.127126	-3.571269
C	-4.655957	0.125276	0.210127
C	-1.202053	2.308645	-3.560406
C	3.847695	-2.280720	1.986639
C	4.478551	-0.143289	1.063137
C	-5.016696	1.969882	-0.644411
C	4.757911	-1.244031	1.857257
H	-0.179475	-0.898865	1.603904
H	0.349709	0.652747	1.004439
H	-2.493562	-0.047555	1.885518
H	-1.865934	1.506871	1.353048
H	1.124691	-0.463434	-1.130748
H	0.656401	-2.016708	-0.465910
H	-0.063301	2.218002	-0.381590
H	-2.553353	-0.588785	-2.473838
H	1.931986	-3.019407	1.408463
H	3.051228	0.772253	-0.229985
H	0.035780	3.609972	-2.382840
H	-2.453857	0.818723	-4.463962
H	-4.715152	-0.887482	0.576720
H	-1.158576	2.930419	-4.444809
H	4.072451	-3.138861	2.605145
H	5.193825	0.661459	0.962318
H	-5.505122	2.774993	-1.170634

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	1.733962
N2	N3	1.336457
N2	C19	1.335783
N2	C8	1.439476
N3	C23	1.305577
N4	C23	1.347030
N4	C19	1.309661
N5	C12	1.151373
C6	C8	1.549747
C6	C9	1.521926
C6	C12	1.464414
C6	C7	1.544115
C7	H26	1.091542
C7	H25	1.092684
C7	C10	1.526909
C8	H27	1.089280
C8	H28	1.087763
C9	C13	1.392873
C9	C14	1.389323
C10	H29	1.091684
C10	H30	1.092733
C10	C11	1.501783
C11	C15	1.391794
C11	C16	1.392100
C13	C17	1.384972
C13	H31	1.083017
C14	H32	1.083025
C14	C18	1.389103
C15	H33	1.083253
C15	C21	1.387156
C16	C22	1.386627
C16	H34	1.083430
C17	H35	1.082083
C17	C20	1.389062
C18	C20	1.385645
C18	H36	1.082028
C19	H37	1.078691
C20	H38	1.081971
C21	C24	1.385625
C21	H39	1.081421
C22	H40	1.081388
C22	C24	1.385749
C23	H41	1.078737

Solvation input


CPCM Dielectric	-0.03747202Eh
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	-1413.53447279	Eh
Nuclear Repulsion	2020.28863054	Eh
Electronic Energy	-3433.82310334	Eh
One Electron Energy	-5939.92022215	Eh
Two Electron Energy	2506.09711881	Eh
Potential Energy	-2822.29862515	Eh
Kinetic Energy	1408.76415236	Eh
Virial Ratio	2.00338617
Dispersion correction	-0.022510539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.58194	13.62652	1.04458
y	6.49093	-5.34864	1.14229
z	-9.12208	9.68002	0.55794
μ [Debye]			4.18221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.53447279	Eh
Final Single Point Energy	-1413.55698333
CPCM Dielectric	-0.03747202	Eh
Nuclear Repulsion	2020.28863054	Eh
Dispersion correction	-0.022510539	Eh

Report data

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