fenbuconazole_CONF43_gas

Title:	fenbuconazole_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437685
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_CONF43_gas
Cl	5.018545	-0.078159	3.860948
N	-3.236986	0.884296	0.375212
N	-2.758375	1.555218	1.430342
N	-4.543281	0.334893	2.022421
N	-2.584519	-2.403810	-0.924832
C	-1.479295	-0.046139	-1.161821
C	-0.358280	0.063473	-0.105808
C	-2.610399	0.987353	-0.912217
C	-0.946686	0.187240	-2.571553
C	0.792974	-0.913300	-0.339419
C	1.865821	-0.732611	0.696717
C	-2.083321	-1.375959	-1.046065
C	-0.291682	1.385464	-2.851853
C	-1.098698	-0.741973	-3.593066
C	2.948820	0.107563	0.463000
C	1.779985	-1.365735	1.932432
C	0.197318	1.646650	-4.120671
C	-0.606356	-0.481142	-4.864790
C	-4.303971	0.158581	0.750435
C	0.041927	0.712014	-5.134110
C	3.921642	0.315145	1.427897
C	2.742283	-1.170706	2.909599
C	-3.571276	1.195156	2.392343
C	3.810487	-0.327149	2.650025
H	-0.779406	-0.096437	0.887763
H	0.018132	1.088740	-0.104475
H	-2.200853	1.992138	-0.997420
H	-3.371433	0.873457	-1.684911
H	1.212798	-0.764983	-1.336713
H	0.418077	-1.939982	-0.309823
H	-0.149040	2.128586	-2.076723
H	-1.598384	-1.683660	-3.406763
H	3.041458	0.607326	-0.494120
H	0.948475	-2.029458	2.138334
H	0.702671	2.582955	-4.316485
H	-0.731882	-1.219992	-5.644893
H	-4.858108	-0.472453	0.072874
H	0.425199	0.913911	-6.125199
H	4.760826	0.967547	1.230194
H	2.664358	-1.672717	3.863929
H	-3.463224	1.570287	3.397521

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	1.728506
N2	C19	1.343842
N2	N3	1.338844
N2	C8	1.435516
N3	C23	1.309923
N4	C19	1.306256
N4	C23	1.349699
N5	C12	1.149945
C6	C12	1.465151
C6	C7	1.543973
C6	C9	1.524953
C6	C8	1.552354
C7	H25	1.090918
C7	C10	1.527758
C7	H26	1.092181
C8	H27	1.088384
C8	H28	1.090505
C9	C13	1.394037
C9	C14	1.389256
C10	H29	1.092175
C10	H30	1.093389
C10	C11	1.502407
C11	C15	1.390469
C11	C16	1.391117
C13	H31	1.083238
C13	C17	1.384644
C14	C18	1.388422
C14	H32	1.082206
C15	C21	1.385821
C15	H33	1.083708
C16	H34	1.083666
C16	C22	1.385247
C17	C20	1.387353
C17	H35	1.081846
C18	H36	1.081766
C18	C20	1.384350
C19	H37	1.079055
C20	H38	1.081627
C21	H39	1.081177
C21	C24	1.385097
C22	C24	1.385650
C22	H40	1.081126
C23	H41	1.078323

Total SCF energy

	Value	Units
Total Energy	-1413.51485535	Eh
Nuclear Repulsion	2011.37933965	Eh
Electronic Energy	-3424.89419500	Eh
One Electron Energy	-5922.07925277	Eh
Two Electron Energy	2497.18505777	Eh
Potential Energy	-2822.25850020	Eh
Kinetic Energy	1408.74364485	Eh
Virial Ratio	2.00338686
Dispersion correction	-0.021321072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59186	10.03827	0.44641
y	2.75326	-1.77587	0.97738
z	-19.17866	17.24555	-1.93311
μ [Debye]			5.62161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51485535	Eh
Final Single Point Energy	-1413.53617642
Nuclear Repulsion	2011.37933965	Eh
Dispersion correction	-0.021321072	Eh

Report data

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