fenbuconazole_CONF39_gas

Title:	fenbuconazole_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466497
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF39_gas
Cl	-5.768290	-3.791927	1.066314
N	1.807122	3.258141	0.080240
N	2.026840	3.929060	-1.060829
N	3.823852	4.110936	0.154063
N	0.650874	1.751513	-2.874871
C	0.662728	1.085498	-0.350866
C	-0.630286	0.312823	-0.008335
C	0.610968	2.469390	0.343972
C	1.927039	0.355842	0.077657
C	-0.713807	-1.055355	-0.684261
C	-1.970856	-1.768594	-0.270657
C	0.664239	1.381006	-1.785947
C	2.966139	0.088486	-0.804412
C	2.060401	-0.020695	1.414089
C	-1.984796	-2.583548	0.856087
C	-3.155120	-1.595046	-0.977901
C	4.119642	-0.545306	-0.359514
C	3.212202	-0.650112	1.856217
C	2.925237	3.382355	0.788777
C	4.247521	-0.912741	0.969077
C	-3.148005	-3.208542	1.273976
C	-4.327409	-2.213225	-0.574416
C	3.253824	4.429860	-0.990085
C	-4.317930	-3.017189	0.555230
H	-1.496694	0.916525	-0.292865
H	-0.685009	0.189825	1.075935
H	-0.263045	3.045555	0.036916
H	0.557279	2.343724	1.423846
H	0.162030	-1.651720	-0.420005
H	-0.692678	-0.934450	-1.770768
H	2.884510	0.349817	-1.852250
H	1.258723	0.151939	2.123482
H	1.369277	3.904860	-1.834165
H	-3.167906	-0.978957	-1.869627
H	4.915381	-0.756769	-1.060582
H	3.296754	-0.945683	2.893238
H	3.045544	2.930823	1.761841
H	5.144138	-1.409780	1.312970
H	-3.145335	-3.846471	2.146816
H	-5.240119	-2.078317	-1.137978
H	3.691217	5.020717	-1.780527
H	-1.070772	-2.748157	1.415129

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.721909
N2	C19	1.329524
N2	N3	1.341807
N2	C8	1.456869
N3	C23	1.327138
N3	H33	1.015393
N4	C23	1.317467
N4	C19	1.319546
N5	C12	1.150308
C6	C9	1.521352
C6	C12	1.465191
C6	C7	1.544746
C6	C8	1.549399
C7	H26	1.092595
C7	C10	1.528320
C7	H25	1.093653
C8	H28	1.088486
C8	H27	1.090939
C9	C13	1.388976
C9	C14	1.394853
C10	H30	1.093418
C10	H29	1.092050
C10	C11	1.503313
C11	C16	1.390250
C11	C15	1.390646
C13	C17	1.389315
C13	H31	1.083015
C14	C18	1.385023
C14	H32	1.084310
C15	H42	1.084004
C15	C21	1.385028
C16	H34	1.083930
C16	C22	1.385354
C17	H35	1.081394
C17	C20	1.384383
C18	H36	1.081630
C18	C20	1.388480
C19	H37	1.079448
C20	H38	1.081310
C21	H39	1.081115
C21	C24	1.386339
C22	C24	1.386560
C22	H40	1.081130
C23	H41	1.079455

Total SCF energy

	Value	Units
Total Energy	-1413.87275753	Eh
Nuclear Repulsion	2038.28304650	Eh
Electronic Energy	-3452.15580403	Eh
One Electron Energy	-5954.44714123	Eh
Two Electron Energy	2502.29133721	Eh
Potential Energy	-2822.93070491	Eh
Kinetic Energy	1409.05794738	Eh
Virial Ratio	2.00341704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.72516	-14.26937	3.45579
y	8.30744	-3.72960	4.57784
z	0.39636	-0.09745	0.29890
μ [Debye]			14.59895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.87275753	Eh
Dispersion correction	-0.02292528	Eh
Final Single Point Energy	-1413.89568281	Eh
Nuclear Repulsion	2038.2830465	Eh

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