Pyridaben_CONF92_water

Title:	Pyridaben_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345914
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_CONF92_water
Cl	-2.111230	-2.351064	2.644902
S	0.095042	-2.783037	0.499082
O	-3.883046	-0.128823	2.055299
N	-2.896293	0.537069	0.091360
N	-1.978201	0.365672	-0.840279
C	4.708862	2.117576	-0.999846
C	-3.852445	1.676739	-0.137689
C	3.800563	0.895749	-0.935476
C	5.816548	1.869703	-2.030872
C	3.883535	3.337968	-1.425541
C	5.363300	2.425241	0.345381
C	-5.269870	1.130581	-0.308398
C	-3.470321	2.411049	-1.419254
C	-3.761733	2.672142	1.018549
C	3.599031	0.157363	0.228635
C	3.121039	0.476018	-2.080602
C	2.084763	-1.354408	-0.892210
C	2.757510	-0.947626	0.252259
C	2.279592	-0.623574	-2.060806
C	-3.013650	-0.276378	1.204340
C	1.209119	-2.574940	-0.920513
C	-1.059795	-1.493665	0.333441
C	-2.019739	-1.319912	1.281194
C	-1.104956	-0.578932	-0.754386
H	6.476271	2.737686	-2.093452
H	6.426977	1.006951	-1.757729
H	5.415135	1.691648	-3.029469
H	3.423371	3.200415	-2.404963
H	3.087034	3.545380	-0.708644
H	4.518783	4.224322	-1.483991
H	6.000737	3.305697	0.249214
H	4.627127	2.640182	1.122036
H	5.992831	1.604782	0.694479
H	-5.934006	1.954774	-0.569670
H	-5.664219	0.665199	0.590501
H	-5.310946	0.404935	-1.121822
H	-4.177967	3.230670	-1.543790
H	-3.537833	1.780616	-2.304196
H	-2.471381	2.842582	-1.375532
H	-2.739541	3.030961	1.145677
H	-4.107392	2.267752	1.965293
H	-4.385312	3.535185	0.783863
H	4.099636	0.434226	1.146452
H	3.241157	1.015351	-3.012175
H	2.627260	-1.489365	1.181427
H	1.765288	-0.916962	-2.968777
H	0.643021	-2.639160	-1.850261
H	1.816188	-3.482549	-0.871121
H	-0.409561	-0.631911	-1.577743

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	1.712117
S2	C21	1.816514
S2	C22	1.738840
O3	C20	1.225460
N4	N5	1.319174
N4	C20	1.383544
N4	C7	1.505170
N5	C24	1.289268
C6	C10	1.533538
C6	C11	1.527279
C6	C9	1.533435
C6	C8	1.523815
C7	C12	1.528569
C7	C14	1.528379
C7	C13	1.525660
C8	C16	1.396152
C8	C15	1.393192
C9	H27	1.090886
C9	H25	1.092037
C9	H26	1.091591
C10	H29	1.091501
C10	H30	1.092053
C10	H28	1.090843
C11	H33	1.091481
C11	H31	1.091227
C11	H32	1.091487
C12	H35	1.086329
C12	H34	1.090245
C12	H36	1.090829
C13	H38	1.088635
C13	H39	1.089042
C13	H37	1.089977
C14	H40	1.090775
C14	H42	1.090308
C14	H41	1.085972
C15	C18	1.389142
C15	H43	1.081502
C16	H44	1.083114
C16	C19	1.384748
C17	C21	1.502415
C17	C18	1.388477
C17	C19	1.392011
C18	H45	1.083420
C19	H46	1.083973
C20	C23	1.443166
C21	H48	1.093035
C21	H47	1.090423
C22	C23	1.360117
C22	C24	1.422021
C24	H49	1.079026

Solvation input


CPCM Dielectric	-0.03148635Eh
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	-1782.30091749	Eh
Nuclear Repulsion	2378.29439688	Eh
Electronic Energy	-4160.59531437	Eh
One Electron Energy	-7167.78190333	Eh
Two Electron Energy	3007.18658896	Eh
Potential Energy	-3559.02701500	Eh
Kinetic Energy	1776.72609751	Eh
Virial Ratio	2.00313769
Dispersion correction	-0.024579504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.81997	-20.81362	2.00635
y	37.31641	-36.70350	0.61290
z	-22.13828	19.55097	-2.58731
μ [Debye]			8.46661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30091749	Eh
Final Single Point Energy	-1782.325497
CPCM Dielectric	-0.03148635	Eh
Nuclear Repulsion	2378.29439688	Eh
Dispersion correction	-0.024579504	Eh

Report data

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