Pyridaben_CONF61_water

Title:	Pyridaben_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345932
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF61_water
Cl	-1.270424	-2.146784	2.778220
S	-0.173229	-3.464152	0.088608
O	-2.416069	0.478236	2.343429
N	-2.062775	0.602068	0.080130
N	-1.707288	0.025921	-1.057452
C	3.078069	2.375024	-0.829612
C	-2.544142	2.023418	-0.034798
C	2.639390	0.916747	-0.878442
C	2.006592	3.251662	-1.489227
C	3.280212	2.870638	0.601129
C	4.399182	2.527308	-1.592047
C	-4.021271	2.105292	0.348684
C	-2.396847	2.495281	-1.478712
C	-1.680572	2.932645	0.841315
C	2.329752	0.323366	-2.103485
C	2.518765	0.122820	0.260975
C	1.733377	-1.759154	-1.033866
C	1.877421	-0.983818	-2.180312
C	2.077977	-1.191055	0.186708
C	-2.023255	-0.036122	1.303838
C	1.155537	-3.139930	-1.137241
C	-0.986263	-1.918186	0.117630
C	-1.432424	-1.360713	1.269241
C	-1.209893	-1.161010	-1.065368
H	2.302144	4.302244	-1.451904
H	1.848275	2.994548	-2.537311
H	1.047559	3.158151	-0.974966
H	3.578036	3.920286	0.586431
H	2.364682	2.799179	1.191736
H	4.063194	2.319272	1.124873
H	4.733576	3.566652	-1.572834
H	5.186335	1.916547	-1.146134
H	4.301755	2.232934	-2.638179
H	-4.208528	1.854140	1.389346
H	-4.624441	1.449267	-0.280394
H	-4.369812	3.126163	0.189697
H	-3.005552	1.924041	-2.177396
H	-1.362478	2.476150	-1.822261
H	-2.736556	3.530539	-1.515844
H	-1.967252	3.968013	0.655192
H	-0.623912	2.834663	0.585351
H	-1.796493	2.749167	1.905575
H	2.418697	0.892181	-3.021078
H	2.752543	0.525668	1.236942
H	1.610280	-1.399142	-3.145027
H	1.970740	-1.762621	1.101266
H	0.788212	-3.333521	-2.144202
H	1.893916	-3.911362	-0.908631
H	-0.972095	-1.563936	-2.039695

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	C23	1.709143
S2	C22	1.746962
S2	C21	1.836694
O3	C20	1.224588
N4	N5	1.323786
N4	C20	1.380692
N4	C7	1.505044
N5	C24	1.286961
C6	C10	1.527585
C6	C9	1.533509
C6	C11	1.532918
C6	C8	1.523613
C7	C13	1.526184
C7	C12	1.528291
C7	C14	1.529713
C8	C16	1.393966
C8	C15	1.395961
C9	H27	1.092224
C9	H25	1.092001
C9	H26	1.090712
C10	H28	1.091181
C10	H30	1.091500
C10	H29	1.091842
C11	H32	1.091548
C11	H33	1.091119
C11	H31	1.091982
C12	H34	1.086793
C12	H36	1.090383
C12	H35	1.090835
C13	H38	1.090097
C13	H39	1.090202
C13	H37	1.088575
C14	H42	1.086164
C14	H41	1.091626
C14	H40	1.090328
C15	C18	1.385365
C15	H43	1.083254
C16	H44	1.081411
C16	C19	1.387832
C17	C18	1.391486
C17	C21	1.500376
C17	C19	1.389707
C18	H45	1.083759
C19	H46	1.083791
C20	C23	1.450800
C21	H48	1.092050
C21	H47	1.089209
C22	C23	1.355007
C22	C24	1.422255
C24	H49	1.080838

Solvation input


CPCM Dielectric	-0.03061023Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.29560652	Eh
Nuclear Repulsion	2528.57583934	Eh
Electronic Energy	-4310.87144586	Eh
One Electron Energy	-7468.56736397	Eh
Two Electron Energy	3157.69591811	Eh
Potential Energy	-3559.02908674	Eh
Kinetic Energy	1776.73348022	Eh
Virial Ratio	2.00313053
Dispersion correction	-0.029528119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.72571	-14.47809	1.24762
y	41.35531	-41.04278	0.31254
z	-20.08205	17.41269	-2.66936
μ [Debye]			7.53150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29560652	Eh
Final Single Point Energy	-1782.32513464
CPCM Dielectric	-0.03061023	Eh
Nuclear Repulsion	2528.57583934	Eh
Dispersion correction	-0.029528119	Eh

Report data

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