fenbuconazole_CONF58_gas

Title:	fenbuconazole_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437682
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_CONF58_gas
Cl	5.544328	-0.133221	3.373607
N	-3.202395	0.717055	0.312842
N	-2.713999	1.182533	1.468796
N	-3.658966	2.841433	0.292915
N	-1.844943	-3.486622	-1.400934
C	-1.660838	-0.970131	-0.708949
C	-0.530483	-0.865745	0.335711
C	-3.046531	-0.655810	-0.068652
C	-1.460888	-0.073250	-1.924449
C	0.834353	-1.265000	-0.213011
C	1.986940	-0.962902	0.709646
C	-1.747950	-2.376233	-1.118405
C	-1.883424	-0.470731	-3.189258
C	-0.934470	1.206893	-1.769409
C	1.862545	-0.969176	2.095192
C	3.242092	-0.689953	0.171944
C	-1.781039	0.388836	-4.273103
C	-0.832356	2.065619	-2.852468
C	-3.756908	1.725357	-0.379002
C	-1.256492	1.660804	-4.108566
C	2.948913	-0.715150	2.918904
C	4.339146	-0.438187	0.978026
C	-3.010319	2.457887	1.412722
C	4.185075	-0.452143	2.354869
H	-0.803758	-1.504428	1.179024
H	-0.501040	0.147462	0.735484
H	-3.831600	-0.896705	-0.785703
H	-3.196414	-1.277878	0.813679
H	1.009843	-0.756074	-1.163768
H	0.834092	-2.334974	-0.445072
H	-2.289131	-1.462970	-3.343667
H	-0.597848	1.552479	-0.800775
H	0.906290	-1.171982	2.559716
H	3.368514	-0.672337	-0.904018
H	-2.110947	0.057887	-5.248815
H	-0.423290	3.056443	-2.708197
H	-4.208184	1.595207	-1.350845
H	-1.176371	2.331638	-4.953409
H	2.831466	-0.721943	3.993700
H	5.304787	-0.228086	0.539341
H	-2.758932	3.134969	2.213903

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	1.728325
N2	N3	1.338443
N2	C19	1.342686
N2	C8	1.433384
N3	C23	1.310526
N4	C23	1.349747
N4	C19	1.306404
N5	C12	1.149867
C6	C12	1.467094
C6	C8	1.558500
C6	C9	1.523751
C6	C7	1.542697
C7	H25	1.092599
C7	C10	1.524230
C7	H26	1.089621
C8	H27	1.090195
C8	H28	1.089927
C9	C14	1.392810
C9	C13	1.391499
C10	H29	1.092585
C10	C11	1.506989
C10	H30	1.094850
C11	C16	1.392491
C11	C15	1.391133
C13	C17	1.387104
C13	H31	1.083041
C14	C18	1.385949
C14	H32	1.082126
C15	H33	1.082283
C15	C21	1.386804
C16	H34	1.083507
C16	C22	1.384443
C17	C20	1.385686
C17	H35	1.081841
C18	H36	1.081611
C18	C20	1.386199
C19	H37	1.079383
C20	H38	1.081757
C21	H39	1.081215
C21	C24	1.383981
C22	H40	1.081226
C22	C24	1.385507
C23	H41	1.078669

Total SCF energy

	Value	Units
Total Energy	-1413.51212173	Eh
Nuclear Repulsion	2035.89261366	Eh
Electronic Energy	-3449.40473539	Eh
One Electron Energy	-5971.01332154	Eh
Two Electron Energy	2521.60858616	Eh
Potential Energy	-2822.25008244	Eh
Kinetic Energy	1408.73796071	Eh
Virial Ratio	2.00338896
Dispersion correction	-0.022485185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.62401	14.15242	-0.47159
y	1.11663	-0.61445	0.50217
z	-13.75444	12.88674	-0.86770
μ [Debye]			2.81610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51212173	Eh
Final Single Point Energy	-1413.53460691
Nuclear Repulsion	2035.89261366	Eh
Dispersion correction	-0.022485185	Eh

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