Pyridaben_CONF141_water

Title:	Pyridaben_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345972
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_CONF141_water
Cl	-1.820193	-2.341904	-1.946336
S	-0.037809	-3.187874	0.699562
O	-3.154629	0.186578	-1.564108
N	-2.509640	0.562886	0.605294
N	-1.800957	0.220008	1.667656
C	3.889951	2.279569	0.020687
C	-3.301879	1.837032	0.738184
C	3.179693	0.941595	-0.148820
C	3.696664	2.781756	1.456630
C	5.387108	2.092024	-0.253950
C	3.355932	3.344385	-0.935810
C	-2.751762	2.884406	-0.229332
C	-3.160436	2.377191	2.158227
C	-4.784884	1.558148	0.491049
C	2.189638	0.725133	-1.101932
C	3.527446	-0.140602	0.667614
C	1.931104	-1.582800	-0.427556
C	1.576150	-0.515566	-1.240994
C	2.915198	-1.373855	0.537401
C	-2.527074	-0.158130	-0.572143
C	1.260468	-2.908678	-0.570287
C	-1.009445	-1.732498	0.547559
C	-1.744515	-1.384608	-0.536027
C	-1.082861	-0.849996	1.657339
H	4.202542	3.739659	1.594435
H	2.639579	2.927648	1.686383
H	4.105814	2.088707	2.192946
H	5.841974	1.370773	0.426559
H	5.561335	1.744317	-1.273962
H	5.917448	3.038735	-0.130440
H	3.887870	4.282870	-0.771834
H	3.499377	3.068547	-1.982040
H	2.293506	3.541245	-0.780620
H	-2.892070	2.621438	-1.274334
H	-1.689067	3.056933	-0.053473
H	-3.271470	3.827028	-0.055615
H	-3.760319	3.285114	2.218312
H	-2.135842	2.642208	2.411785
H	-3.536686	1.684300	2.909676
H	-5.153025	0.777764	1.158387
H	-5.009529	1.273438	-0.532255
H	-5.347293	2.466735	0.707793
H	1.879628	1.522537	-1.763165
H	4.297245	-0.025176	1.421096
H	0.822517	-0.647834	-2.008459
H	3.210637	-2.188111	1.188815
H	0.838153	-3.046785	-1.563704
H	1.955020	-3.730877	-0.390386
H	-0.522437	-1.056785	2.558765

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	1.706199
S2	C22	1.756502
S2	C21	1.837387
O3	C20	1.223374
N4	N5	1.322275
N4	C20	1.380770
N4	C7	1.506237
N5	C24	1.288673
C6	C9	1.533455
C6	C10	1.533648
C6	C11	1.527709
C6	C8	1.524262
C7	C13	1.525877
C7	C14	1.529103
C7	C12	1.528302
C8	C16	1.399517
C8	C15	1.391218
C9	H26	1.091558
C9	H25	1.092008
C9	H27	1.090817
C10	H29	1.091641
C10	H30	1.092143
C10	H28	1.090962
C11	H32	1.091449
C11	H33	1.091598
C11	H31	1.091146
C12	H34	1.086677
C12	H35	1.090877
C12	H36	1.090326
C13	H38	1.088264
C13	H37	1.089860
C13	H39	1.089191
C14	H41	1.085669
C14	H42	1.090327
C14	H40	1.090810
C15	C18	1.391057
C15	H43	1.081290
C16	H44	1.083351
C16	C19	1.383010
C17	C18	1.388043
C17	C21	1.492675
C17	C19	1.394002
C18	H45	1.083725
C19	H46	1.083807
C20	C23	1.455318
C21	H47	1.088256
C21	H48	1.091228
C22	C23	1.354811
C22	C24	1.419793
C24	H49	1.081391

Solvation input


CPCM Dielectric	-0.02651914Eh
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	-1782.29720655	Eh
Nuclear Repulsion	2462.45524432	Eh
Electronic Energy	-4244.75245087	Eh
One Electron Energy	-7336.36525665	Eh
Two Electron Energy	3091.61280578	Eh
Potential Energy	-3559.02453974	Eh
Kinetic Energy	1776.72733320	Eh
Virial Ratio	2.00313491
Dispersion correction	-0.026960065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.41043	-17.99386	1.41657
y	39.77778	-39.14099	0.63679
z	10.27199	-8.94967	1.32232
μ [Debye]			5.18471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29720655	Eh
Final Single Point Energy	-1782.32416661
CPCM Dielectric	-0.02651914	Eh
Nuclear Repulsion	2462.45524432	Eh
Dispersion correction	-0.026960065	Eh

Report data

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