fenbuconazole_CONF63_gas

Title:	fenbuconazole_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466534
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_CONF63_gas
Cl	-5.337535	0.134051	1.465524
N	0.350818	1.449367	-0.975610
N	-0.577728	1.415357	-1.944158
N	0.976039	2.862877	-2.418910
N	0.691630	-1.780548	-2.301670
C	1.280904	-0.643667	-0.024470
C	1.163938	-1.671414	1.134722
C	0.264590	0.515605	0.143014
C	2.688125	-0.053242	-0.063170
C	-0.017751	-2.643324	1.093217
C	-1.369023	-1.992223	1.191000
C	0.966309	-1.300449	-1.294332
C	3.157753	0.636423	1.055891
C	3.502940	-0.138375	-1.186629
C	-2.239141	-1.966397	0.105712
C	-1.766671	-1.367833	2.371525
C	4.405563	1.239337	1.043435
C	4.757458	0.460656	-1.195332
C	1.302182	2.316398	-1.250596
C	5.209235	1.156986	-0.086950
C	-3.462555	-1.316012	0.182630
C	-2.983619	-0.714115	2.464360
C	-0.188857	2.279758	-2.819721
C	-3.826245	-0.684609	1.361560
H	1.157048	-1.117248	2.076771
H	2.088240	-2.251139	1.132309
H	-0.763168	0.163417	0.160469
H	0.456876	1.056557	1.067843
H	0.117801	-3.334127	1.929066
H	0.039986	-3.256917	0.192196
H	2.559565	0.702316	1.957416
H	3.177373	-0.685519	-2.062179
H	-1.961924	-2.457908	-0.819083
H	-1.124395	-1.401519	3.244620
H	4.756430	1.763220	1.922476
H	5.383028	0.371404	-2.073357
H	2.165492	2.547445	-0.645953
H	6.186953	1.619302	-0.093831
H	-4.130564	-1.308101	-0.667593
H	-3.284610	-0.242685	3.389831
H	-0.705341	2.513119	-3.736081
H	1.502846	3.573401	-2.907546

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	1.721920
N2	C8	1.459680
N2	N3	1.342177
N2	C19	1.316227
N3	C23	1.290357
N4	H42	1.010512
N4	C19	1.330401
N4	C23	1.362960
N5	C12	1.149206
C6	C9	1.526555
C6	C7	1.553599
C6	C12	1.463859
C6	C8	1.550760
C7	H25	1.092979
C7	H26	1.091064
C7	C10	1.530595
C8	H27	1.086567
C8	H28	1.088536
C9	C13	1.395882
C9	C14	1.390443
C10	H29	1.092807
C10	C11	1.503140
C10	H30	1.091636
C11	C16	1.393422
C11	C15	1.391266
C13	C17	1.385890
C13	H31	1.083936
C14	C18	1.390226
C14	H32	1.082566
C15	H33	1.083364
C15	C21	1.387681
C16	C22	1.384532
C16	H34	1.084411
C17	H35	1.081792
C17	C20	1.389403
C18	H36	1.081772
C18	C20	1.384734
C19	H37	1.079018
C20	H38	1.081534
C21	H39	1.081285
C21	C24	1.385935
C22	H40	1.081360
C22	C24	1.388185
C23	H41	1.077464

Total SCF energy

	Value	Units
Total Energy	-1413.88502314	Eh
Nuclear Repulsion	2130.63929751	Eh
Electronic Energy	-3544.52432065	Eh
One Electron Energy	-6139.51172876	Eh
Two Electron Energy	2594.98740811	Eh
Potential Energy	-2822.94907055	Eh
Kinetic Energy	1409.06404741	Eh
Virial Ratio	2.00342140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.56623	-20.42674	3.13949
y	-1.22286	5.02168	3.79882
z	1.81622	-3.18327	-1.36705
μ [Debye]			12.99956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88502314	Eh
Dispersion correction	-0.02507738	Eh
Final Single Point Energy	-1413.91010052	Eh
Nuclear Repulsion	2130.63929751	Eh

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