fenbuconazole_CONF3_gas

Title:	fenbuconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466525
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_CONF3_gas
Cl	-0.759313	-4.680722	-1.007153
N	0.974891	3.293267	-0.370866
N	2.292597	3.088080	-0.511507
N	1.421942	3.802767	-2.372891
N	-2.325210	2.107633	-0.935179
C	-0.420582	1.574956	0.770186
C	-1.007466	1.246335	2.166849
C	0.306048	2.941206	0.875923
C	0.546024	0.513877	0.252123
C	-2.149565	0.224731	2.169626
C	-1.851356	-1.043574	1.418767
C	-1.514397	1.805009	-0.177331
C	1.688346	0.228346	0.995689
C	0.328553	-0.171788	-0.935057
C	-2.571307	-1.378692	0.279406
C	-0.824532	-1.891155	1.825598
C	2.584243	-0.736431	0.570032
C	1.220252	-1.148999	-1.354852
C	0.431758	3.723679	-1.489418
C	2.348367	-1.435413	-0.604953
C	-2.255778	-2.506670	-0.464502
C	-0.490435	-3.014040	1.092296
C	2.556975	3.401271	-1.735427
C	-1.202958	-3.308718	-0.061754
H	-1.374727	2.168420	2.626886
H	-0.183674	0.897502	2.791485
H	-0.391368	3.738387	1.132298
H	1.080860	2.905781	1.638038
H	-3.048999	0.688982	1.759268
H	-2.380454	0.004083	3.214782
H	1.890608	0.744025	1.927387
H	-0.559608	0.011360	-1.525441
H	-3.390077	-0.748588	-0.046529
H	-0.260704	-1.670438	2.724457
H	3.462068	-0.950304	1.164719
H	1.016051	-1.701565	-2.261866
H	-0.607309	3.957853	-1.660480
H	3.036282	-2.204819	-0.927992
H	-2.824203	-2.755462	-1.350090
H	0.318326	-3.656689	1.410809
H	3.531452	3.358217	-2.192732
H	1.333842	4.103892	-3.333839

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	1.724238
N2	C19	1.315829
N2	C8	1.458006
N2	N3	1.340981
N3	C23	1.290722
N4	C19	1.329377
N4	C23	1.362299
N4	H42	1.010870
N5	C12	1.150362
C6	C12	1.465314
C6	C7	1.550191
C6	C8	1.551068
C6	C9	1.525977
C7	H26	1.091095
C7	H25	1.093963
C7	C10	1.532342
C8	H28	1.087386
C8	H27	1.089777
C9	C13	1.392594
C9	C14	1.388102
C10	H30	1.092862
C10	H29	1.092202
C10	C11	1.503767
C11	C15	1.388804
C11	C16	1.392219
C13	H31	1.083926
C13	C17	1.383694
C14	C18	1.387911
C14	H32	1.082094
C15	C21	1.387549
C15	H33	1.083351
C16	C22	1.382108
C16	H34	1.083774
C17	H35	1.081652
C17	C20	1.387373
C18	C20	1.384567
C18	H36	1.081527
C19	H37	1.078777
C20	H38	1.081465
C21	C24	1.383444
C21	H39	1.081328
C22	C24	1.387932
C22	H40	1.080992
C23	H41	1.077305

Total SCF energy

	Value	Units
Total Energy	-1413.88210000	Eh
Nuclear Repulsion	2215.05182000	Eh
Electronic Energy	-3628.93392000	Eh
One Electron Energy	-6309.04876919	Eh
Two Electron Energy	2680.11484919	Eh
Potential Energy	-2822.98099558	Eh
Kinetic Energy	1409.09889558	Eh
Virial Ratio	2.00339451

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.58551	-0.19601	2.38950
y	14.53160	-8.99917	5.53243
z	8.90649	-10.20489	-1.29839
μ [Debye]			15.66937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.8821	Eh
Dispersion correction	-0.02868162	Eh
Final Single Point Energy	-1413.91078162	Eh
Nuclear Repulsion	2215.05182	Eh

Report data

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