Pyridaben_CONF24_water

Title:	Pyridaben_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345954
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_CONF24_water
Cl	-1.293999	-2.508679	2.272195
S	-0.327441	-3.370217	-0.736346
O	-2.339882	0.181194	2.336740
N	-2.123189	0.661691	0.105154
N	-1.766644	0.304883	-1.117355
C	3.066079	2.363380	-0.954817
C	-2.675871	2.057142	0.238333
C	2.656843	0.914405	-0.716253
C	3.472525	2.619217	-2.404578
C	1.885735	3.283039	-0.616746
C	4.255712	2.708149	-0.050649
C	-4.117022	1.997266	0.744620
C	-2.685037	2.733222	-1.129044
C	-1.782045	2.881939	1.163780
C	2.685978	-0.057097	-1.716397
C	2.226652	0.513304	0.549474
C	1.850162	-1.749409	-0.208370
C	2.288559	-1.363393	-1.469239
C	1.828405	-0.790173	0.800130
C	-2.006788	-0.156964	1.209709
C	1.327785	-3.126178	0.040966
C	-1.073950	-1.833385	-0.320804
C	-1.457556	-1.474312	0.926293
C	-1.269321	-0.863310	-1.338089
H	4.332919	2.018489	-2.704660
H	2.657993	2.414844	-3.101764
H	3.750445	3.667248	-2.526710
H	1.015535	3.056172	-1.236400
H	1.583631	3.196296	0.427760
H	2.156404	4.326228	-0.792208
H	5.114572	2.070385	-0.267404
H	4.564032	3.744233	-0.205499
H	4.012142	2.593017	1.006298
H	-4.531118	3.005583	0.735007
H	-4.203565	1.619760	1.758954
H	-4.735856	1.381890	0.090574
H	-1.687329	2.839650	-1.552472
H	-3.092138	3.734746	-0.990082
H	-3.316681	2.217475	-1.849872
H	-0.752942	2.893364	0.803120
H	-1.784139	2.533478	2.191880
H	-2.140516	3.911249	1.165665
H	3.016871	0.194304	-2.714653
H	2.193046	1.227567	1.363096
H	2.307327	-2.086048	-2.276721
H	1.494556	-1.061680	1.794600
H	1.946094	-3.892645	-0.428159
H	1.263838	-3.350274	1.104223
H	-0.994255	-1.079438	-2.360993

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	1.705321
S2	C22	1.758352
S2	C21	1.844869
O3	C20	1.222907
N4	C20	1.379778
N4	N5	1.322484
N4	C7	1.506810
N5	C24	1.288693
C6	C10	1.534039
C6	C9	1.527239
C6	C11	1.533497
C6	C8	1.524439
C7	C12	1.528669
C7	C14	1.528289
C7	C13	1.525414
C8	C15	1.394616
C8	C16	1.395712
C9	H25	1.091422
C9	H27	1.091112
C9	H26	1.091466
C10	H29	1.090772
C10	H30	1.091921
C10	H28	1.092102
C11	H32	1.092021
C11	H31	1.091497
C11	H33	1.090742
C12	H34	1.090078
C12	H35	1.085760
C12	H36	1.090605
C13	H37	1.089054
C13	H38	1.089996
C13	H39	1.088376
C14	H41	1.085550
C14	H40	1.090532
C14	H42	1.089947
C15	H43	1.081299
C15	C18	1.387602
C16	C19	1.385814
C16	H44	1.083181
C17	C19	1.392006
C17	C21	1.493499
C17	C18	1.389601
C18	H45	1.083794
C19	H46	1.083578
C20	C23	1.455124
C21	H48	1.088496
C21	H47	1.090805
C22	C24	1.419184
C22	C23	1.353269
C24	H49	1.081067

Solvation input


CPCM Dielectric	-0.02647729Eh
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	-1782.29571016	Eh
Nuclear Repulsion	2536.06518785	Eh
Electronic Energy	-4318.36089802	Eh
One Electron Energy	-7483.54957237	Eh
Two Electron Energy	3165.18867436	Eh
Potential Energy	-3559.04571022	Eh
Kinetic Energy	1776.75000006	Eh
Virial Ratio	2.00312127
Dispersion correction	-0.030226890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.48019	-14.40142	1.07877
y	42.77225	-41.99662	0.77563
z	-13.30203	11.68410	-1.61793
μ [Debye]			5.32143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29571016	Eh
Final Single Point Energy	-1782.32593705
CPCM Dielectric	-0.02647729	Eh
Nuclear Repulsion	2536.06518785	Eh
Dispersion correction	-0.030226890	Eh

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