Pyridaben_CONF123_octanol

Title:	Pyridaben_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346081
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_CONF123_octanol
Cl	-2.066146	-2.474317	2.487892
S	0.104287	-2.716120	0.265194
O	-3.941088	-0.305771	2.034090
N	-2.976734	0.544379	0.133803
N	-2.059149	0.471196	-0.808392
C	4.900386	2.110869	-0.782937
C	-3.985813	1.647627	-0.027244
C	3.908316	0.959502	-0.899007
C	4.508688	2.999906	0.403888
C	6.306897	1.544535	-0.550997
C	4.932229	2.976271	-2.041621
C	-3.998358	2.534586	1.218973
C	-5.358647	1.035333	-0.304235
C	-3.595133	2.517753	-1.218877
C	3.742964	0.071429	0.168904
C	3.140218	0.731790	-2.035753
C	2.094238	-1.208987	-1.040562
C	2.857043	-0.988692	0.103951
C	2.248643	-0.333077	-2.105340
C	-3.062063	-0.350967	1.187099
C	1.175894	-2.390557	-1.166340
C	-1.074942	-1.437797	0.222191
C	-2.023028	-1.355837	1.192936
C	-1.156523	-0.447291	-0.796213
H	5.206929	3.834191	0.502118
H	3.508660	3.418393	0.273481
H	4.519057	2.454737	1.348983
H	7.035277	2.354382	-0.468649
H	6.368720	0.957385	0.366730
H	6.618705	0.902404	-1.377239
H	5.648705	3.789229	-1.910929
H	5.241480	2.412550	-2.924139
H	3.962968	3.431235	-2.254970
H	-4.621387	3.407572	1.020763
H	-2.995206	2.894685	1.453844
H	-4.401602	2.039379	2.097676
H	-6.073844	1.834861	-0.501620
H	-5.741888	0.452486	0.530101
H	-5.327339	0.394906	-1.187374
H	-3.591812	1.972381	-2.161404
H	-2.620551	2.989463	-1.091885
H	-4.337205	3.312746	-1.300168
H	4.318734	0.204341	1.076971
H	3.220170	1.383556	-2.895075
H	2.759900	-1.649584	0.957367
H	1.669986	-0.478909	-3.010719
H	0.578824	-2.343404	-2.077513
H	1.755569	-3.315177	-1.234986
H	-0.461066	-0.414969	-1.620693

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	1.711656
S2	C21	1.817587
S2	C22	1.739695
O3	C20	1.221524
N4	C7	1.503773
N4	N5	1.317213
N4	C20	1.385048
N5	C24	1.287828
C6	C10	1.533885
C6	C11	1.527815
C6	C9	1.533743
C6	C8	1.524244
C7	C13	1.528496
C7	C12	1.529677
C7	C14	1.526348
C8	C15	1.398731
C8	C16	1.390690
C9	H27	1.091110
C9	H26	1.091876
C9	H25	1.092347
C10	H28	1.092324
C10	H29	1.091233
C10	H30	1.091894
C11	H31	1.091476
C11	H32	1.091905
C11	H33	1.091777
C12	H35	1.091398
C12	H34	1.090668
C12	H36	1.086257
C13	H37	1.090739
C13	H39	1.091358
C13	H38	1.087521
C14	H41	1.090159
C14	H40	1.088944
C14	H42	1.090547
C15	H43	1.083403
C15	C18	1.383088
C16	H44	1.081492
C16	C19	1.390572
C17	C21	1.501760
C17	C19	1.387376
C17	C18	1.392951
C18	H45	1.083759
C19	H46	1.084353
C20	C23	1.445473
C21	H48	1.093461
C21	H47	1.090391
C22	C24	1.422991
C22	C23	1.359386
C24	H49	1.079107

Solvation input


CPCM Dielectric	-0.02572808Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.31318945	Eh
Nuclear Repulsion	2368.22802004	Eh
Electronic Energy	-4150.54120948	Eh
One Electron Energy	-7147.60245219	Eh
Two Electron Energy	2997.06124270	Eh
Potential Energy	-3559.03205039	Eh
Kinetic Energy	1776.71886095	Eh
Virial Ratio	2.00314869
Dispersion correction	-0.024434455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.19802	-21.32072	1.87730
y	37.48552	-36.69205	0.79347
z	-18.78947	16.47407	-2.31540
μ [Debye]			7.84051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.31318945	Eh
Final Single Point Energy	-1782.3376239
CPCM Dielectric	-0.02572808	Eh
Nuclear Repulsion	2368.22802004	Eh
Dispersion correction	-0.024434455	Eh

Report data

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