Tebufenpyrad_CONF111_water

Title:	Tebufenpyrad_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345492
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Tebufenpyrad_CONF111_water
Cl	-1.700610	-1.306931	1.605384
O	-1.222888	2.029691	-1.537981
N	-0.625589	1.585217	0.596673
N	-3.699792	0.650128	-1.042970
N	-4.580192	-0.297285	-0.758839
C	5.356359	-0.973667	-0.376621
C	4.114693	-0.116324	-0.157720
C	6.609151	-0.112679	-0.175748
C	5.405716	-1.576292	-1.779573
C	5.364107	-2.121655	0.639586
C	3.145081	0.078691	-1.140059
C	3.911360	0.515490	1.070283
C	1.828446	1.486210	0.320341
C	2.024861	0.865506	-0.908269
C	2.790441	1.296488	1.306754
C	0.614744	2.338943	0.586921
C	-2.566525	0.531874	-0.312095
C	-4.040408	-1.072548	0.163879
C	-1.412845	1.445448	-0.475096
C	-2.767592	-0.585423	0.478325
C	-4.728825	-2.259323	0.745470
C	-4.051350	1.647455	-2.034347
C	-6.159264	-2.444023	0.267085
H	6.659991	0.308802	0.829056
H	7.509706	-0.712159	-0.324515
H	6.639840	0.715188	-0.886683
H	6.308691	-2.179352	-1.887627
H	4.553316	-2.228616	-1.978014
H	5.431938	-0.810086	-2.556541
H	4.484460	-2.757828	0.525135
H	6.247842	-2.747203	0.497257
H	5.382123	-1.759170	1.668450
H	3.250672	-0.381068	-2.113211
H	4.636346	0.399391	1.866913
H	1.303992	0.995645	-1.705946
H	2.664903	1.767859	2.274688
H	0.711589	2.821985	1.558371
H	0.532560	3.135520	-0.150962
H	-0.828545	1.067388	1.437152
H	-4.144623	-3.154975	0.516291
H	-4.713137	-2.172214	1.835111
H	-5.113521	1.543280	-2.230022
H	-3.861837	2.650180	-1.662432
H	-3.504647	1.493880	-2.961207
H	-6.781728	-1.584692	0.515423
H	-6.598843	-3.319400	0.743777
H	-6.210891	-2.594152	-0.810845

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	C20	1.711516
O2	C19	1.227660
N3	C16	1.451421
N3	C19	1.337160
N3	H39	1.007841
N4	C17	1.353683
N4	C22	1.449511
N4	N5	1.324170
N5	C18	1.320533
C6	C7	1.524693
C6	C10	1.533171
C6	C9	1.527700
C6	C8	1.533342
C7	C11	1.393976
C7	C12	1.395896
C8	H26	1.091666
C8	H24	1.090808
C8	H25	1.092020
C9	H29	1.091530
C9	H27	1.091202
C9	H28	1.091554
C10	H32	1.091000
C10	H30	1.091602
C10	H31	1.092042
C11	C14	1.388415
C11	H33	1.081459
C12	H34	1.083376
C12	C15	1.386483
C13	C15	1.390841
C13	C14	1.390444
C13	C16	1.507080
C14	H35	1.082994
C15	H36	1.083903
C16	H37	1.089231
C16	H38	1.088926
C17	C19	1.480596
C17	C20	1.383309
C18	C20	1.398652
C18	C21	1.490168
C21	H41	1.093230
C21	H40	1.093621
C21	C23	1.519580
C22	H43	1.086137
C22	H42	1.085057
C22	H44	1.086986
C23	H45	1.089763
C23	H47	1.089558
C23	H46	1.089380

Solvation input


CPCM Dielectric	-0.02854766Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.17377759	Eh
Nuclear Repulsion	2026.62780542	Eh
Electronic Energy	-3426.80158300	Eh
One Electron Energy	-5938.23575719	Eh
Two Electron Energy	2511.43417419	Eh
Potential Energy	-2795.41276410	Eh
Kinetic Energy	1395.23898652	Eh
Virial Ratio	2.00353688
Dispersion correction	-0.021804232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.90237	-24.35694	0.54543
y	-6.54948	6.47550	-0.07398
z	-6.17663	7.57791	1.40128
μ [Debye]			3.82671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17377759	Eh
Final Single Point Energy	-1400.19558182
CPCM Dielectric	-0.02854766	Eh
Nuclear Repulsion	2026.62780542	Eh
Dispersion correction	-0.021804232	Eh

Report data

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