Pyridaben_CONF59_octanol

Title:	Pyridaben_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346024
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_CONF59_octanol
Cl	-1.620282	-2.224889	2.562255
S	-0.164174	-3.437703	0.000968
O	-2.750054	0.397374	2.062970
N	-2.114988	0.599499	-0.128924
N	-1.610884	0.065390	-1.228180
C	3.230133	2.386035	-0.442135
C	-2.607392	2.013539	-0.260750
C	2.785670	0.933254	-0.571671
C	4.580429	2.568546	-1.145221
C	2.184356	3.291065	-1.105792
C	3.377557	2.819060	1.015363
C	-1.870721	2.907785	0.738364
C	-4.120992	2.054756	-0.054946
C	-2.298153	2.527378	-1.664255
C	2.570628	0.103110	0.527040
C	2.557585	0.386744	-1.835472
C	1.856766	-1.721161	-0.886087
C	2.115350	-1.199509	0.375505
C	2.098465	-0.910593	-1.990715
C	-2.216184	-0.075822	1.072449
C	1.276193	-3.090420	-1.082164
C	-0.999681	-1.903360	-0.031439
C	-1.599611	-1.391177	1.070432
C	-1.091898	-1.111473	-1.211316
H	4.525366	2.324496	-2.207268
H	4.916189	3.604895	-1.065221
H	5.349607	1.935090	-0.698834
H	2.059296	3.070361	-2.166953
H	1.207860	3.184386	-0.628093
H	2.479952	4.339442	-1.023684
H	3.682778	3.866059	1.059236
H	2.439100	2.731997	1.566627
H	4.135462	2.239517	1.545920
H	-2.111867	2.689235	1.774580
H	-2.145315	3.946201	0.549742
H	-0.789357	2.826280	0.610397
H	-4.626157	1.392616	-0.760192
H	-4.477403	3.068503	-0.241633
H	-4.423308	1.781550	0.952591
H	-2.646500	3.559251	-1.717954
H	-2.810080	1.966067	-2.444161
H	-1.230692	2.528315	-1.885326
H	2.740266	0.467222	1.531166
H	2.718163	0.984891	-2.724246
H	1.932650	-1.799704	1.259515
H	1.903264	-1.289175	-2.987528
H	1.007976	-3.254899	-2.125380
H	1.982559	-3.876986	-0.806345
H	-0.728540	-1.478212	-2.160878

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	1.709105
S2	C22	1.747378
S2	C21	1.835330
O3	C20	1.220682
N4	N5	1.322028
N4	C20	1.381881
N4	C7	1.503113
N5	C24	1.286327
C6	C11	1.527594
C6	C10	1.534004
C6	C9	1.533277
C6	C8	1.524762
C7	C14	1.526265
C7	C13	1.528083
C7	C12	1.529898
C8	C15	1.393753
C8	C16	1.395668
C9	H27	1.091862
C9	H25	1.091117
C9	H26	1.092316
C10	H29	1.092301
C10	H30	1.092343
C10	H28	1.091060
C11	H31	1.091463
C11	H33	1.091687
C11	H32	1.091867
C12	H34	1.086121
C12	H36	1.091955
C12	H35	1.090545
C13	H39	1.086815
C13	H38	1.090671
C13	H37	1.091326
C14	H42	1.090113
C14	H40	1.090409
C14	H41	1.088757
C15	H43	1.081491
C15	C18	1.388185
C16	C19	1.384910
C16	H44	1.083275
C17	C19	1.391273
C17	C21	1.500127
C17	C18	1.389461
C18	H45	1.084014
C19	H46	1.084004
C20	C23	1.452696
C21	H48	1.092573
C21	H47	1.089630
C22	C23	1.355126
C22	C24	1.423973
C24	H49	1.080830

Solvation input


CPCM Dielectric	-0.02494521Eh
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	-1782.30795175	Eh
Nuclear Repulsion	2516.85930747	Eh
Electronic Energy	-4299.16725922	Eh
One Electron Energy	-7445.09398483	Eh
Two Electron Energy	3145.92672561	Eh
Potential Energy	-3559.03959504	Eh
Kinetic Energy	1776.73164328	Eh
Virial Ratio	2.00313852
Dispersion correction	-0.028950200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.12832	-16.63883	1.48949
y	41.68991	-41.27371	0.41620
z	-17.30015	14.99532	-2.30484
μ [Debye]			7.05507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30795175	Eh
Final Single Point Energy	-1782.33690195
CPCM Dielectric	-0.02494521	Eh
Nuclear Repulsion	2516.85930747	Eh
Dispersion correction	-0.028950200	Eh

Report data

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