Pyridaben_CONF23_water

Title:	Pyridaben_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345955
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_CONF23_water
Cl	-1.936568	-2.410654	-1.886625
S	-0.074258	-3.411361	0.616788
O	-2.949619	0.262574	-1.472031
N	-2.074856	0.611318	0.619311
N	-1.349163	0.198396	1.646447
C	3.228827	2.379911	0.038070
C	-2.643426	2.001595	0.747352
C	2.753133	0.939978	-0.119185
C	4.136526	2.561165	1.253026
C	4.011673	2.795576	-1.213596
C	2.011405	3.297409	0.204222
C	-2.034296	2.905464	-0.323799
C	-2.278743	2.574850	2.113338
C	-4.168757	1.952953	0.649927
C	1.916333	0.596935	-1.182863
C	3.115448	-0.078532	0.761157
C	1.822686	-1.708321	-0.467989
C	1.459322	-0.699773	-1.356251
C	2.655979	-1.377692	0.593766
C	-2.294702	-0.137038	-0.518944
C	1.261896	-3.084500	-0.614487
C	-0.922812	-1.873121	0.544638
C	-1.679899	-1.456110	-0.497293
C	-0.797011	-0.965844	1.628853
H	4.451276	3.603677	1.321062
H	3.630105	2.312726	2.187309
H	5.040534	1.953228	1.185867
H	4.356049	3.827829	-1.120491
H	4.890102	2.163813	-1.357645
H	3.403821	2.733925	-2.117087
H	1.421615	3.019810	1.080506
H	2.332278	4.333346	0.333900
H	1.353294	3.266004	-0.665297
H	-2.317206	2.628414	-1.335663
H	-0.945318	2.910458	-0.255812
H	-2.378985	3.926241	-0.154413
H	-1.204242	2.681065	2.254122
H	-2.682439	1.988104	2.936869
H	-2.718519	3.570386	2.171921
H	-4.559988	2.946722	0.870691
H	-4.586398	1.265826	1.387017
H	-4.532016	1.671100	-0.334023
H	1.607607	1.351997	-1.895445
H	3.765328	0.127702	1.600385
H	0.813759	-0.927878	-2.196279
H	2.948604	-2.140419	1.305915
H	0.877033	-3.260265	-1.617921
H	2.003164	-3.854892	-0.397048
H	-0.210788	-1.229683	2.498985

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	1.705074
S2	C22	1.758247
S2	C21	1.846127
O3	C20	1.223512
N4	N5	1.323685
N4	C20	1.379853
N4	C7	1.507493
N5	C24	1.288657
C6	C11	1.533468
C6	C10	1.533719
C6	C9	1.527380
C6	C8	1.524605
C7	C13	1.525625
C7	C14	1.529213
C7	C12	1.528196
C8	C16	1.394144
C8	C15	1.396182
C9	H26	1.091361
C9	H25	1.091113
C9	H27	1.091480
C10	H29	1.091564
C10	H30	1.090679
C10	H28	1.092158
C11	H32	1.092219
C11	H31	1.092148
C11	H33	1.090944
C12	H34	1.086583
C12	H35	1.091110
C12	H36	1.090636
C13	H38	1.088781
C13	H37	1.088877
C13	H39	1.089921
C14	H42	1.086074
C14	H40	1.090585
C14	H41	1.090811
C15	C18	1.385776
C15	H43	1.083145
C16	H44	1.081286
C16	C19	1.388146
C17	C18	1.392197
C17	C21	1.493257
C17	C19	1.389610
C18	H45	1.083711
C19	H46	1.083761
C20	C23	1.455473
C21	H47	1.088987
C21	H48	1.090991
C22	C23	1.353772
C22	C24	1.419331
C24	H49	1.081849

Solvation input


CPCM Dielectric	-0.02662826Eh
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	-1782.29585453	Eh
Nuclear Repulsion	2532.85661139	Eh
Electronic Energy	-4315.15246592	Eh
One Electron Energy	-7477.13435486	Eh
Two Electron Energy	3161.98188894	Eh
Potential Energy	-3559.02543098	Eh
Kinetic Energy	1776.72957645	Eh
Virial Ratio	2.00313288
Dispersion correction	-0.030105526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.89925	-17.37245	1.52680
y	42.32008	-41.61200	0.70808
z	9.97618	-8.73475	1.24143
μ [Debye]			5.31574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29585453	Eh
Final Single Point Energy	-1782.32596006
CPCM Dielectric	-0.02662826	Eh
Nuclear Repulsion	2532.85661139	Eh
Dispersion correction	-0.030105526	Eh

Report data

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