Pyridaben_CONF53_water

Title:	Pyridaben_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345936
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_CONF53_water
Cl	-1.468911	-1.544646	-2.706714
S	-0.248443	-3.398230	-0.384892
O	-2.623168	0.895380	-1.681110
N	-2.237861	0.519348	0.548101
N	-1.790637	-0.259714	1.520414
C	3.383910	2.218980	0.141606
C	-2.814469	1.839275	0.986406
C	2.883366	0.783947	0.255076
C	3.808625	2.575929	-1.281238
C	2.256555	3.171702	0.560572
C	4.587964	2.419221	1.069351
C	-2.725869	1.953092	2.505480
C	-4.288811	1.921533	0.589778
C	-1.999619	2.983453	0.381119
C	2.802648	-0.082562	-0.834808
C	2.456825	0.295359	1.490465
C	1.853622	-1.836734	0.528409
C	2.295542	-1.367885	-0.703259
C	1.948299	-0.986857	1.625635
C	-2.195098	0.176395	-0.787521
C	1.234137	-3.191666	0.679021
C	-1.063566	-1.881389	-0.070338
C	-1.568671	-1.105855	-1.059699
C	-1.238634	-1.391418	1.253218
H	4.625679	1.946683	-1.638347
H	2.983232	2.493045	-1.990588
H	4.157883	3.609318	-1.309569
H	1.382056	3.054702	-0.082681
H	1.938120	3.001560	1.589929
H	2.588007	4.209594	0.486916
H	4.944740	3.449308	1.007445
H	4.338990	2.222081	2.112888
H	5.415315	1.763487	0.792682
H	-3.148230	2.919434	2.781391
H	-1.699862	1.924944	2.869768
H	-3.298139	1.183594	3.021076
H	-4.710406	2.839256	1.000464
H	-4.852135	1.085379	1.006004
H	-4.445661	1.943490	-0.484989
H	-2.078911	3.046123	-0.700690
H	-0.944382	2.895391	0.646376
H	-2.364067	3.925880	0.791298
H	3.124978	0.239153	-1.815731
H	2.502611	0.925876	2.369957
H	2.227148	-2.001358	-1.579822
H	1.611403	-1.327765	2.597397
H	1.898068	-3.988763	0.339181
H	0.981563	-3.399459	1.717767
H	-0.915036	-1.970180	2.107425

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	1.707380
S2	C21	1.836470
S2	C22	1.750479
O3	C20	1.224208
N4	N5	1.323760
N4	C20	1.379613
N4	C7	1.505588
N5	C24	1.287189
C6	C9	1.527181
C6	C10	1.534321
C6	C11	1.533151
C6	C8	1.524054
C7	C12	1.525906
C7	C13	1.528975
C7	C14	1.529541
C8	C15	1.394704
C8	C16	1.395293
C9	H25	1.091354
C9	H27	1.091181
C9	H26	1.091476
C10	H30	1.092019
C10	H29	1.090837
C10	H28	1.091885
C11	H32	1.090789
C11	H31	1.091879
C11	H33	1.091349
C12	H36	1.088788
C12	H35	1.089123
C12	H34	1.090107
C13	H39	1.086374
C13	H37	1.090239
C13	H38	1.090748
C14	H42	1.090522
C14	H40	1.086520
C14	H41	1.091623
C15	H43	1.081484
C15	C18	1.387990
C16	H44	1.083122
C16	C19	1.385983
C17	C21	1.497427
C17	C19	1.391100
C17	C18	1.390007
C18	H45	1.083664
C19	H46	1.083531
C20	C23	1.452810
C21	H47	1.091631
C21	H48	1.089020
C22	C23	1.354776
C22	C24	1.422154
C24	H49	1.081365

Solvation input


CPCM Dielectric	-0.03083197Eh
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	-1782.29730784	Eh
Nuclear Repulsion	2510.05098900	Eh
Electronic Energy	-4292.34829684	Eh
One Electron Energy	-7431.73638909	Eh
Two Electron Energy	3139.38809225	Eh
Potential Energy	-3559.03141080	Eh
Kinetic Energy	1776.73410296	Eh
Virial Ratio	2.00313114
Dispersion correction	-0.028356140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.32774	-16.01538	1.31236
y	36.40280	-36.55548	-0.15268
z	20.20102	-17.75974	2.44127
μ [Debye]			7.05568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29730784	Eh
Final Single Point Energy	-1782.32566398
CPCM Dielectric	-0.03083197	Eh
Nuclear Repulsion	2510.050989	Eh
Dispersion correction	-0.028356140	Eh

Report data

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