Pyridaben_CONF136_water

Title:	Pyridaben_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345976
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_CONF136_water
Cl	-1.373458	-2.688669	2.054596
S	-0.281211	-3.231598	-0.990455
O	-2.526966	-0.058593	2.327049
N	-2.335315	0.601735	0.138250
N	-1.919834	0.376749	-1.096337
C	3.435589	2.356822	-0.791435
C	-2.986483	1.938843	0.370034
C	2.883993	0.952824	-0.578283
C	3.220182	3.254552	0.425362
C	4.941896	2.267071	-1.065100
C	2.736477	3.001829	-1.994122
C	-2.120448	2.770876	1.316122
C	-4.401902	1.744870	0.916946
C	-3.097612	2.687748	-0.954736
C	2.968932	0.009455	-1.608707
C	2.296284	0.542582	0.613823
C	1.893596	-1.676998	-0.258231
C	2.480144	-1.275151	-1.457474
C	1.808080	-0.750733	0.771833
C	-2.171167	-0.290198	1.179852
C	1.321902	-3.047074	-0.101766
C	-1.100139	-1.769865	-0.460074
C	-1.541455	-1.544300	0.800142
C	-1.329474	-0.729306	-1.396845
H	3.625264	4.247547	0.223223
H	2.161735	3.376612	0.664275
H	3.725288	2.872753	1.314438
H	5.361440	3.263425	-1.219575
H	5.469653	1.810689	-0.225432
H	5.161795	1.677857	-1.956702
H	3.114187	4.013909	-2.154586
H	2.902697	2.442606	-2.915821
H	1.658184	3.070687	-1.835641
H	-1.113522	2.896171	0.914442
H	-2.043755	2.349277	2.314990
H	-2.562487	3.763053	1.412420
H	-4.896325	2.716121	0.946102
H	-4.428157	1.336132	1.922651
H	-4.988667	1.098124	0.263201
H	-3.709480	2.160139	-1.685466
H	-2.129289	2.902918	-1.403559
H	-3.583143	3.640806	-0.744894
H	3.427299	0.279370	-2.552561
H	2.206818	1.226462	1.446817
H	2.555727	-1.976034	-2.280691
H	1.361915	-1.035449	1.717737
H	1.953625	-3.807439	-0.563263
H	1.189821	-3.315148	0.944993
H	-1.008158	-0.834042	-2.423920

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	1.706300
S2	C21	1.842224
S2	C22	1.757444
O3	C20	1.223231
N4	N5	1.321911
N4	C20	1.381095
N4	C7	1.505191
N5	C24	1.289259
C6	C10	1.533593
C6	C9	1.527388
C6	C11	1.533378
C6	C8	1.523451
C7	C14	1.525852
C7	C13	1.529755
C7	C12	1.528849
C8	C15	1.399619
C8	C16	1.390977
C9	H26	1.091919
C9	H25	1.091325
C9	H27	1.091494
C10	H29	1.091721
C10	H28	1.092063
C10	H30	1.091092
C11	H32	1.090820
C11	H33	1.092050
C11	H31	1.092117
C12	H34	1.091305
C12	H36	1.090453
C12	H35	1.086906
C13	H38	1.085909
C13	H37	1.090244
C13	H39	1.090851
C14	H41	1.088756
C14	H42	1.089997
C14	H40	1.089367
C15	H43	1.083427
C15	C18	1.382750
C16	H44	1.081469
C16	C19	1.391393
C17	C21	1.492791
C17	C19	1.387916
C17	C18	1.394168
C18	H45	1.083806
C19	H46	1.083910
C20	C23	1.453784
C21	H47	1.090967
C21	H48	1.088583
C22	C24	1.418766
C22	C23	1.354173
C24	H49	1.081248

Solvation input


CPCM Dielectric	-0.02654504Eh
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	-1782.29660785	Eh
Nuclear Repulsion	2497.07968700	Eh
Electronic Energy	-4279.37629484	Eh
One Electron Energy	-7405.59874541	Eh
Two Electron Energy	3126.22245056	Eh
Potential Energy	-3559.02606017	Eh
Kinetic Energy	1776.72945232	Eh
Virial Ratio	2.00313337
Dispersion correction	-0.028242101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.68780	-15.58465	1.10315
y	42.62447	-41.75037	0.87410
z	-10.43138	8.87013	-1.56125
μ [Debye]			5.34291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29660785	Eh
Final Single Point Energy	-1782.32484995
CPCM Dielectric	-0.02654504	Eh
Nuclear Repulsion	2497.079687	Eh
Dispersion correction	-0.028242101	Eh

Report data

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