Pyridaben_CONF129_water

Title:	Pyridaben_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345982
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_CONF129_water
Cl	-1.406651	-2.602333	2.084952
S	-0.270029	-3.203757	-0.940417
O	-2.623131	0.002297	2.269904
N	-2.460037	0.590336	0.057935
N	-2.032559	0.337617	-1.167884
C	3.618274	2.322431	-0.750261
C	-3.154817	1.913100	0.243534
C	3.018987	0.930733	-0.585980
C	2.496287	3.365435	-0.690715
C	4.612128	2.584193	0.388021
C	4.356854	2.483899	-2.077533
C	-2.303535	2.808080	1.143686
C	-4.556096	1.695731	0.817809
C	-3.308437	2.602030	-1.109057
C	3.128191	-0.061537	-1.559651
C	2.328110	0.604381	0.582666
C	1.902272	-1.640532	-0.201791
C	2.575727	-1.321247	-1.374678
C	1.780725	-0.654770	0.773962
C	-2.262692	-0.256601	1.130154
C	1.297568	-2.991079	-0.002728
C	-1.133675	-1.752629	-0.454418
C	-1.591720	-1.502187	0.794867
C	-1.397551	-0.753320	-1.427085
H	1.773588	3.217636	-1.495587
H	1.953386	3.328051	0.254895
H	2.907284	4.372029	-0.793445
H	4.133268	2.549729	1.367471
H	5.420065	1.850068	0.385643
H	5.061547	3.573323	0.278494
H	4.769645	3.491577	-2.147092
H	5.189831	1.784813	-2.173394
H	3.698305	2.343002	-2.936509
H	-2.186740	2.417943	2.151560
H	-2.782241	3.784455	1.223665
H	-1.311785	2.960553	0.714968
H	-5.087643	2.647430	0.799828
H	-4.556143	1.342807	1.844853
H	-5.124274	0.991392	0.208536
H	-3.820862	3.547685	-0.932128
H	-3.914462	2.024762	-1.806789
H	-2.354814	2.827217	-1.583168
H	3.654005	0.133722	-2.484243
H	2.213517	1.340488	1.369283
H	2.677952	-2.066188	-2.155259
H	1.264884	-0.873518	1.701741
H	1.935376	-3.781713	-0.401093
H	1.124239	-3.208057	1.049777
H	-1.067115	-0.881988	-2.448606

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	1.705547
S2	C22	1.757228
S2	C21	1.838981
O3	C20	1.223100
N4	N5	1.322587
N4	C20	1.380544
N4	C7	1.505613
N5	C24	1.288629
C6	C9	1.533055
C6	C10	1.533607
C6	C11	1.527489
C6	C8	1.524125
C7	C14	1.525689
C7	C13	1.529910
C7	C12	1.528379
C8	C15	1.394475
C8	C16	1.396263
C9	H26	1.091017
C9	H27	1.092110
C9	H25	1.091768
C10	H29	1.091654
C10	H28	1.090787
C10	H30	1.091949
C11	H33	1.091503
C11	H31	1.091169
C11	H32	1.091678
C12	H36	1.091153
C12	H35	1.090351
C12	H34	1.087041
C13	H38	1.085990
C13	H37	1.090228
C13	H39	1.090932
C14	H42	1.088525
C14	H40	1.090021
C14	H41	1.089649
C15	H43	1.081424
C15	C18	1.387912
C16	H44	1.083398
C16	C19	1.386249
C17	C19	1.392334
C17	C21	1.493074
C17	C18	1.389658
C18	H45	1.083833
C19	H46	1.083843
C20	C23	1.453996
C21	H47	1.091144
C21	H48	1.088526
C22	C24	1.419271
C22	C23	1.353972
C24	H49	1.081318

Solvation input


CPCM Dielectric	-0.02645935Eh
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	-1782.29686642	Eh
Nuclear Repulsion	2481.53843611	Eh
Electronic Energy	-4263.83530253	Eh
One Electron Energy	-7374.51312435	Eh
Two Electron Energy	3110.67782182	Eh
Potential Energy	-3559.03095195	Eh
Kinetic Energy	1776.73408553	Eh
Virial Ratio	2.00313090
Dispersion correction	-0.027707529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.09007	-16.01382	1.07625
y	41.89916	-41.07344	0.82572
z	-10.50425	9.00755	-1.49670
μ [Debye]			5.13433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29686642	Eh
Final Single Point Energy	-1782.32457395
CPCM Dielectric	-0.02645935	Eh
Nuclear Repulsion	2481.53843611	Eh
Dispersion correction	-0.027707529	Eh

Report data

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