fenbuconazole_CONF3_gas

Title:	fenbuconazole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465466
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	-3.491768	-1.731810	3.327384
N	2.170913	2.285364	-1.496661
N	3.410295	1.882911	-1.816319
N	3.561828	3.063865	0.006253
N	2.522102	-1.051423	-2.662185
C	0.559268	0.401268	-1.735649
C	-0.738842	0.026982	-2.488807
C	0.969557	1.831920	-2.179775
C	0.466416	0.386780	-0.216457
C	-1.258796	-1.393798	-2.236312
C	-1.858134	-1.578889	-0.869426
C	1.630882	-0.473649	-2.220050
C	-0.596669	1.039658	0.403420
C	1.451878	-0.195404	0.570912
C	-1.180838	-2.261091	0.133061
C	-3.089361	-1.008147	-0.563915
C	-0.687656	1.078689	1.783801
C	1.365619	-0.144482	1.956155
C	2.300749	2.986755	-0.374674
C	0.295651	0.487267	2.565590
C	-1.683044	-2.325424	1.422034
C	-3.608834	-1.064162	0.718479
C	4.229287	2.367688	-0.890913
C	-2.888200	-1.707003	1.713504
H	-0.550406	0.150421	-3.559006
H	-1.512489	0.753330	-2.228963
H	1.129627	1.898810	-3.256956
H	0.182640	2.536880	-1.916916
H	-0.460984	-2.120617	-2.409753
H	-2.011714	-1.595905	-3.001384
H	-1.391047	1.486919	-0.181079
H	2.280938	-0.727987	0.120443
H	3.588061	1.242525	-2.583559
H	-3.659777	-0.504825	-1.336926
H	-1.538176	1.556818	2.250001
H	2.133488	-0.613783	2.556068
H	1.455348	3.426278	0.132758
H	0.218702	0.512440	3.643830
H	-1.138585	-2.847935	2.196043
H	-4.566868	-0.615873	0.943205
H	5.295537	2.200391	-0.907473
H	-0.234910	-2.741675	-0.085047

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	1.723229
N2	N3	1.341722
N2	C8	1.454480
N2	C19	1.329534
N3	H33	1.015063
N3	C23	1.327454
N4	C23	1.317221
N4	C19	1.319610
N5	C12	1.150469
C6	C12	1.465770
C6	C9	1.522096
C6	C8	1.553174
C6	C7	1.546747
C7	H26	1.092534
C7	H25	1.093650
C7	C10	1.533858
C8	H28	1.088716
C8	H27	1.091062
C9	C14	1.389253
C9	C13	1.393071
C10	H29	1.093093
C10	C11	1.503942
C10	H30	1.092276
C11	C15	1.388924
C11	C16	1.391044
C13	H31	1.082921
C13	C17	1.383927
C14	C18	1.388860
C14	H32	1.083470
C15	C21	1.384847
C15	H42	1.083195
C16	C22	1.384747
C16	H34	1.084552
C17	H35	1.081358
C17	C20	1.388476
C18	H36	1.081555
C18	C20	1.383961
C19	H37	1.079523
C20	H38	1.081275
C21	H39	1.080992
C21	C24	1.385569
C22	H40	1.081339
C22	C24	1.386590
C23	H41	1.079422

Total SCF energy

	Value	Units
Total Energy	-1413.86866794	Eh
Nuclear Repulsion	2199.65798309	Eh
Electronic Energy	-3613.52665103	Eh
One Electron Energy	-6276.87356281	Eh
Two Electron Energy	2663.34691178	Eh
Potential Energy	-2822.95175507	Eh
Kinetic Energy	1409.08308713	Eh
Virial Ratio	2.00339624

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.62160	-1.73845	2.88316
y	5.61707	-2.35088	3.26619
z	-13.27615	10.77243	-2.50372
μ [Debye]			12.77217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.86866794	Eh
Dispersion correction	-0.02880993	Eh
Final Single Point Energy	-1413.89747787	Eh
Nuclear Repulsion	2199.65798309	Eh

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