fenbuconazole_CONF19_gas

Title:	fenbuconazole_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465491
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_CONF19_gas
Cl	-2.323765	-3.593366	-2.232903
N	1.703269	2.935690	0.487183
N	1.257709	4.181312	0.712919
N	1.774178	3.916556	-1.383662
N	-1.649410	2.363600	1.389037
C	0.537521	0.932935	1.392379
C	0.546658	-0.004358	2.627393
C	1.688684	1.955091	1.565866
C	0.734079	0.198139	0.068836
C	-0.740099	-0.807580	2.845556
C	-1.192965	-1.572808	1.633049
C	-0.703879	1.710404	1.386163
C	1.908104	-0.530701	-0.127146
C	-0.180689	0.282093	-0.973283
C	-0.403225	-2.586912	1.098534
C	-2.379622	-1.251373	0.986519
C	2.158459	-1.160320	-1.335120
C	0.062142	-0.365469	-2.178294
C	2.013722	2.755815	-0.779955
C	1.231572	-1.081755	-2.367065
C	-0.750187	-3.220825	-0.079555
C	-2.750042	-1.884585	-0.191155
C	1.304828	4.772755	-0.432907
C	-1.918574	-2.850701	-0.730235
H	0.731079	0.595510	3.522698
H	1.399472	-0.678779	2.528672
H	1.577493	2.526729	2.484685
H	2.649029	1.443185	1.591692
H	-1.534269	-0.136220	3.177502
H	-0.555563	-1.487805	3.680724
H	2.635755	-0.636715	0.669783
H	-1.108062	0.824942	-0.848025
H	0.511534	-2.882828	1.599048
H	-3.024712	-0.482704	1.394514
H	3.069481	-1.729301	-1.464216
H	-0.678741	-0.318037	-2.964992
H	2.396391	1.855004	-1.235145
H	1.414788	-1.589022	-3.304348
H	-0.120160	-3.996029	-0.492697
H	-3.674760	-1.621669	-0.686197
H	1.017950	5.794594	-0.618275
H	1.914880	4.111650	-2.365241

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	1.724454
N2	C8	1.457856
N2	N3	1.342034
N2	C19	1.316957
N3	C23	1.290326
N4	C23	1.362828
N4	H42	1.010622
N4	C19	1.330099
N5	C12	1.149218
C6	C7	1.550439
C6	C12	1.464777
C6	C9	1.526541
C6	C8	1.549218
C7	H25	1.093354
C7	H26	1.091733
C7	C10	1.532483
C8	H27	1.087824
C8	H28	1.088567
C9	C13	1.395690
C9	C14	1.389194
C10	H29	1.091613
C10	H30	1.092824
C10	C11	1.503607
C11	C16	1.389056
C11	C15	1.392050
C13	C17	1.385027
C13	H31	1.084348
C14	C18	1.389372
C14	H32	1.081848
C15	C21	1.382072
C15	H33	1.083912
C16	H34	1.083260
C16	C22	1.387474
C17	H35	1.081835
C17	C20	1.389317
C18	H36	1.081689
C18	C20	1.384293
C19	H37	1.079395
C20	H38	1.081382
C21	C24	1.387625
C21	H39	1.081000
C22	H40	1.081339
C22	C24	1.383953
C23	H41	1.077411

Total SCF energy

	Value	Units
Total Energy	-1413.88113654	Eh
Nuclear Repulsion	2216.92158933	Eh
Electronic Energy	-3630.80272587	Eh
One Electron Energy	-6312.29915023	Eh
Two Electron Energy	2681.49642436	Eh
Potential Energy	-2822.97415478	Eh
Kinetic Energy	1409.09301824	Eh
Virial Ratio	2.00339801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.98305	-7.92074	4.06231
y	6.14711	-2.10581	4.04130
z	9.38085	-10.36334	-0.98248
μ [Debye]			14.77739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88113654	Eh
Dispersion correction	-0.02902204	Eh
Final Single Point Energy	-1413.91015858	Eh
Nuclear Repulsion	2216.92158933	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License