Pyridaben_CONF122_water

Title:	Pyridaben_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345986
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_CONF122_water
Cl	-1.853384	-2.326038	2.553424
S	-0.028662	-3.128861	0.137409
O	-3.339991	0.127481	2.100508
N	-2.562033	0.572284	-0.013153
N	-1.835857	0.226008	-1.060602
C	4.082646	2.252969	-0.588300
C	-3.344641	1.849895	-0.157395
C	3.361160	0.922126	-0.765455
C	4.233851	3.009179	-1.906922
C	3.280809	3.130363	0.380534
C	5.480190	2.004843	-0.009494
C	-2.915875	2.845540	0.920946
C	-4.841299	1.548149	-0.089036
C	-3.049575	2.477584	-1.516413
C	2.888587	0.474358	-1.994528
C	3.132216	0.100167	0.342791
C	1.965296	-1.528443	-1.001123
C	2.199549	-0.727768	-2.109859
C	2.450959	-1.098823	0.231807
C	-2.639386	-0.180861	1.144043
C	1.210329	-2.816811	-1.160804
C	-1.025363	-1.702588	0.081417
C	-1.810826	-1.365861	1.137424
C	-1.108964	-0.837876	-1.044711
H	4.751320	3.953277	-1.729665
H	4.819568	2.449341	-2.638277
H	3.268940	3.247403	-2.358212
H	3.776899	4.093127	0.520299
H	2.276846	3.325116	-0.001340
H	3.179785	2.668859	1.363728
H	6.080240	1.382789	-0.676217
H	6.007478	2.951391	0.126845
H	5.440140	1.511235	0.962449
H	-3.172927	2.530613	1.927986
H	-3.418833	3.795040	0.736463
H	-1.841473	3.029296	0.877604
H	-5.161753	1.175912	0.879719
H	-5.127411	0.823020	-0.851901
H	-5.393158	2.467644	-0.285869
H	-3.629007	3.398694	-1.577615
H	-3.349494	1.844148	-2.349356
H	-1.999974	2.740468	-1.639924
H	3.036531	1.063350	-2.889155
H	3.485349	0.400980	1.321578
H	1.829177	-1.035384	-3.080978
H	2.284343	-1.696501	1.119902
H	0.751725	-2.887018	-2.147143
H	1.873990	-3.679729	-1.063753
H	-0.577540	-1.044376	-1.961276

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	1.711376
S2	C21	1.821491
S2	C22	1.740920
O3	C20	1.225050
N4	N5	1.320753
N4	C20	1.382864
N4	C7	1.505181
N5	C24	1.288594
C6	C11	1.532877
C6	C9	1.527573
C6	C10	1.533428
C6	C8	1.524162
C7	C13	1.528303
C7	C12	1.529042
C7	C14	1.525774
C8	C16	1.398657
C8	C15	1.390842
C9	H25	1.091107
C9	H26	1.091496
C9	H27	1.091543
C10	H28	1.092041
C10	H29	1.091649
C10	H30	1.090808
C11	H33	1.090837
C11	H32	1.092050
C11	H31	1.091573
C12	H34	1.085995
C12	H36	1.090864
C12	H35	1.090207
C13	H37	1.086157
C13	H39	1.090304
C13	H38	1.090704
C14	H41	1.088571
C14	H42	1.089048
C14	H40	1.089922
C15	C18	1.390389
C15	H43	1.081275
C16	H44	1.083151
C16	C19	1.383476
C17	C21	1.501787
C17	C18	1.387534
C17	C19	1.393039
C18	H45	1.083917
C19	H46	1.083371
C20	C23	1.445953
C21	H48	1.092928
C21	H47	1.090005
C22	C23	1.358487
C22	C24	1.422280
C24	H49	1.079419

Solvation input


CPCM Dielectric	-0.03123192Eh
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	-1782.29993780	Eh
Nuclear Repulsion	2431.05093062	Eh
Electronic Energy	-4213.35086842	Eh
One Electron Energy	-7273.45522211	Eh
Two Electron Energy	3060.10435369	Eh
Potential Energy	-3559.03005570	Eh
Kinetic Energy	1776.73011791	Eh
Virial Ratio	2.00313487
Dispersion correction	-0.025582903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39343	-18.63387	1.75957
y	39.73158	-39.24127	0.49031
z	-17.90418	15.35843	-2.54575
μ [Debye]			7.96411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.2999378	Eh
Final Single Point Energy	-1782.3255207
CPCM Dielectric	-0.03123192	Eh
Nuclear Repulsion	2431.05093062	Eh
Dispersion correction	-0.025582903	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License