tolfenpyrad_CONF372_octanol

Title:	tolfenpyrad_CONF372_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/220962
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF372_octanol
Cl	2.866228	-1.897397	-0.788548
O	-3.920899	-0.052907	1.492717
O	2.654006	2.338071	0.921389
N	5.124693	0.847286	0.691949
N	1.920396	1.214532	-0.897607
N	5.980413	-0.161482	0.705553
C	3.924628	0.495323	0.179506
C	5.355397	-1.213558	0.206906
C	4.051785	-0.844233	-0.142704
C	0.708487	1.973223	-1.079540
C	6.024050	-2.532773	0.030940
C	-0.511854	1.384680	-0.409100
C	2.780550	1.434408	0.107200
C	5.560250	2.135098	1.191087
C	-0.439325	0.416713	0.583946
C	-1.770134	1.853451	-0.779889
C	6.504545	-2.755680	-1.400823
C	-2.830400	0.415373	0.814850
C	-1.588589	-0.071268	1.191324
C	-2.925615	1.384182	-0.178210
C	-5.100175	-0.262487	0.828727
C	-7.576395	-0.744399	-0.384237
C	-6.269657	0.149219	1.452189
C	-5.154898	-0.915655	-0.393965
C	-7.491996	-0.099408	0.848565
C	-6.388183	-1.145523	-0.988295
C	-8.907228	-0.994382	-1.029809
H	0.529905	2.055642	-2.152167
H	0.870767	2.990162	-0.718768
H	6.870382	-2.591204	0.717124
H	5.335434	-3.331521	0.315282
H	2.102126	0.474599	-1.557102
H	5.312230	2.928160	0.490600
H	6.639585	2.087466	1.299205
H	5.114656	2.354647	2.158514
H	0.515513	0.009870	0.891345
H	-1.854447	2.609610	-1.552298
H	5.677342	-2.729272	-2.111298
H	7.224296	-1.992034	-1.697477
H	6.990305	-3.727339	-1.496844
H	-1.516819	-0.828873	1.961897
H	-3.887219	1.778586	-0.482016
H	-4.249917	-1.251446	-0.885400
H	-8.398187	0.224236	1.347581
H	-6.419655	-1.656302	-1.943439
H	-9.426920	-0.059609	-1.248561
H	-9.563131	-1.578000	-0.381464
H	-8.801311	-1.538918	-1.967622
H	-6.222433	0.655962	2.408220

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	C9	1.712254
O2	C21	1.369488
O2	C18	1.366740
O3	C13	1.222916
N4	C14	1.448209
N4	C7	1.351529
N4	N6	1.322896
N5	C10	1.441331
N5	C13	1.340838
N5	H32	1.007700
N6	C8	1.321423
C7	C13	1.481899
C7	C9	1.383618
C8	C11	1.489426
C8	C9	1.399297
C10	C12	1.511656
C10	H29	1.091172
C10	H28	1.090510
C11	C17	1.526600
C11	H31	1.092264
C11	H30	1.091119
C12	C16	1.393018
C12	C15	1.388654
C14	H35	1.087507
C14	H33	1.086804
C14	H34	1.085782
C15	C19	1.388467
C15	H36	1.082465
C16	C20	1.384690
C16	H37	1.084205
C17	H38	1.090751
C17	H40	1.090552
C17	H39	1.090505
C18	C20	1.390620
C18	C19	1.385874
C19	H41	1.083005
C20	H42	1.082836
C21	C23	1.387766
C21	C24	1.387299
C22	C27	1.500124
C22	C25	1.393893
C22	C26	1.391989
C23	C25	1.385745
C23	H49	1.083058
C24	C26	1.388186
C24	H43	1.083169
C25	H44	1.083949
C26	H45	1.083599
C27	H46	1.091665
C27	H47	1.091407
C27	H48	1.089601

Solvation input


CPCM Dielectric	-0.03047932Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.52252995	Eh
Nuclear Repulsion	2410.23715041	Eh
Electronic Energy	-3998.75968036	Eh
One Electron Energy	-6958.58044904	Eh
Two Electron Energy	2959.82076869	Eh
Potential Energy	-3171.43130764	Eh
Kinetic Energy	1582.90877769	Eh
Virial Ratio	2.00354648
Dispersion correction	-0.022637045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.09594	9.53081	-0.56513
y	-0.00536	-0.11622	-0.12158
z	-6.04698	4.04312	-2.00385
μ [Debye]			5.30108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.52252995	Eh
CPCM Dielectric	-0.03047932	Eh
Nuclear Repulsion	2410.23715041	Eh
Dispersion correction	-0.022637045	Eh

Report data

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