Pyridaben_CONF196_water

Title:	Pyridaben_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345960
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_CONF196_water
Cl	-1.558136	0.383209	2.884801
S	0.256184	-0.164878	0.414897
O	-4.399733	0.300665	2.268598
N	-4.211010	-0.203993	0.036644
N	-3.460427	-0.440957	-1.022388
C	6.654323	0.229328	-0.853930
C	-5.698846	-0.231273	-0.201839
C	5.146916	0.051118	-0.993203
C	7.173801	1.091821	-2.010367
C	6.956702	0.930791	0.475558
C	7.398481	-1.103869	-0.875226
C	-6.348860	-1.300272	0.677007
C	-5.972870	-0.595837	-1.657631
C	-6.284556	1.156008	0.058170
C	4.315295	1.175406	-1.020007
C	4.537409	-1.196455	-1.090904
C	2.343204	-0.197480	-1.228511
C	2.941827	1.057135	-1.133116
C	3.157210	-1.320308	-1.201657
C	-3.696988	0.068141	1.291783
C	0.851941	-0.327278	-1.302593
C	-1.473626	-0.177985	0.267655
C	-2.255642	0.059157	1.354919
C	-2.173793	-0.434932	-0.943528
H	6.724045	2.085282	-2.016044
H	8.254618	1.223611	-1.927843
H	6.968347	0.626098	-2.975884
H	8.033359	1.070486	0.593492
H	6.490426	1.915042	0.534601
H	6.602710	0.341327	1.323419
H	8.470660	-0.926421	-0.778046
H	7.101432	-1.755360	-0.051495
H	7.241650	-1.647263	-1.808796
H	-7.396678	-1.394378	0.390264
H	-6.321638	-1.067483	1.737225
H	-5.879003	-2.272369	0.521419
H	-5.569358	0.131011	-2.360290
H	-7.055120	-0.612320	-1.785993
H	-5.595152	-1.582369	-1.921521
H	-6.222007	1.462081	1.098848
H	-7.339013	1.148241	-0.219623
H	-5.789121	1.909039	-0.556087
H	4.744189	2.167412	-0.948554
H	5.130646	-2.100360	-1.080049
H	2.327310	1.949643	-1.148057
H	2.714095	-2.306723	-1.271189
H	0.413752	0.463540	-1.911331
H	0.560200	-1.295167	-1.708748
H	-1.656313	-0.645623	-1.867867

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	1.712327
S2	C22	1.736115
S2	C21	1.825122
O3	C20	1.225596
N4	C7	1.507075
N4	N5	1.319498
N4	C20	1.383347
N5	C24	1.289063
C6	C8	1.524281
C6	C11	1.526970
C6	C10	1.533304
C6	C9	1.533329
C7	C12	1.528937
C7	C13	1.525558
C7	C14	1.528139
C8	C16	1.391935
C8	C15	1.398691
C9	H27	1.091482
C9	H26	1.091945
C9	H25	1.090540
C10	H30	1.091626
C10	H29	1.090711
C10	H28	1.092068
C11	H32	1.091426
C11	H31	1.091100
C11	H33	1.091525
C12	H35	1.085815
C12	H34	1.090413
C12	H36	1.090846
C13	H38	1.089960
C13	H39	1.088832
C13	H37	1.088513
C14	H42	1.090790
C14	H41	1.090463
C14	H40	1.086556
C15	C18	1.383183
C15	H43	1.083112
C16	H44	1.081246
C16	C19	1.390164
C17	C19	1.387108
C17	C21	1.498733
C17	C18	1.393380
C18	H45	1.083709
C19	H46	1.083605
C20	C23	1.442756
C21	H48	1.089442
C21	H47	1.089938
C22	C23	1.360121
C22	C24	1.422399
C24	H49	1.080083

Solvation input


CPCM Dielectric	-0.03331271Eh
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	-1782.30187880	Eh
Nuclear Repulsion	2280.27013413	Eh
Electronic Energy	-4062.57201293	Eh
One Electron Energy	-6971.71821160	Eh
Two Electron Energy	2909.14619867	Eh
Potential Energy	-3559.03193962	Eh
Kinetic Energy	1776.73006082	Eh
Virial Ratio	2.00313600
Dispersion correction	-0.023127976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.94681	-21.63012	1.31669
y	-0.95562	0.48319	-0.47243
z	-22.32505	19.40332	-2.92174
μ [Debye]			8.23378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.3018788	Eh
Final Single Point Energy	-1782.32500678
CPCM Dielectric	-0.03331271	Eh
Nuclear Repulsion	2280.27013413	Eh
Dispersion correction	-0.023127976	Eh

Report data

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