Pyridaben_CONF3_water

Title:	Pyridaben_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345951
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_CONF3_water
Cl	0.053658	-1.567815	2.392719
S	-0.291335	-3.558912	-0.168473
O	-1.276678	0.954659	1.973076
N	-2.312899	0.448527	-0.007949
N	-2.539058	-0.391519	-1.005673
C	2.849960	2.208345	-0.065922
C	-2.948126	1.806824	-0.149543
C	2.381999	0.839013	-0.542782
C	2.441796	2.383101	1.402884
C	4.375283	2.302406	-0.186436
C	2.231555	3.347875	-0.873259
C	-1.849923	2.855386	-0.327177
C	-3.837492	2.105125	1.057670
C	-3.832191	1.829085	-1.392892
C	2.856508	-0.315152	0.090016
C	1.467126	0.667059	-1.576640
C	1.458050	-1.732234	-1.271442
C	2.402724	-1.572953	-0.259907
C	1.015684	-0.598059	-1.937780
C	-1.508885	0.157186	1.074089
C	0.839630	-3.063686	-1.546804
C	-1.115807	-2.015238	0.008288
C	-0.927123	-1.177953	1.054859
C	-1.982886	-1.553071	-1.016487
H	2.906964	1.636588	2.048309
H	2.743874	3.366867	1.768125
H	1.359783	2.299321	1.525761
H	4.882452	1.543580	0.410968
H	4.697823	2.182282	-1.222371
H	4.724661	3.277545	0.159255
H	2.595670	4.304029	-0.493940
H	2.496071	3.294614	-1.930946
H	1.142304	3.362634	-0.798243
H	-2.313869	3.821435	-0.528275
H	-1.215035	2.608884	-1.179619
H	-1.220153	2.971741	0.551023
H	-4.380918	3.030450	0.865161
H	-3.286510	2.238131	1.983412
H	-4.577010	1.316365	1.202619
H	-4.285602	2.818696	-1.447434
H	-4.638870	1.098694	-1.346617
H	-3.274424	1.672325	-2.314181
H	3.580904	-0.233202	0.891327
H	1.075209	1.520455	-2.113455
H	2.765176	-2.440240	0.278977
H	0.288811	-0.693345	-2.735860
H	0.284872	-3.065831	-2.484033
H	1.574589	-3.869225	-1.585712
H	-2.211460	-2.181561	-1.866668

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	1.704052
S2	C22	1.758956
S2	C21	1.850440
O3	C20	1.223953
N4	C20	1.379175
N4	N5	1.323737
N4	C7	1.506165
N5	C24	1.287885
C6	C10	1.532965
C6	C9	1.534447
C6	C11	1.527333
C6	C8	1.523632
C7	C12	1.528753
C7	C13	1.528829
C7	C14	1.525773
C8	C15	1.399174
C8	C16	1.391195
C9	H25	1.090980
C9	H26	1.091993
C9	H27	1.092186
C10	H30	1.092000
C10	H29	1.091615
C10	H28	1.090839
C11	H32	1.091562
C11	H33	1.091931
C11	H31	1.091189
C12	H36	1.086915
C12	H34	1.090384
C12	H35	1.091102
C13	H39	1.090889
C13	H38	1.085481
C13	H37	1.090228
C14	H42	1.088325
C14	H40	1.089902
C14	H41	1.089194
C15	H43	1.083312
C15	C18	1.382183
C16	C19	1.390951
C16	H44	1.081690
C17	C19	1.387821
C17	C21	1.493664
C17	C18	1.393191
C18	H45	1.083492
C19	H46	1.083677
C20	C23	1.456507
C21	H48	1.091133
C21	H47	1.089109
C22	C23	1.353499
C22	C24	1.419714
C24	H49	1.081690

Solvation input


CPCM Dielectric	-0.02906046Eh
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	-1782.29448332	Eh
Nuclear Repulsion	2584.36348615	Eh
Electronic Energy	-4366.65796947	Eh
One Electron Energy	-7580.75120692	Eh
Two Electron Energy	3214.09323745	Eh
Potential Energy	-3559.03736592	Eh
Kinetic Energy	1776.74288260	Eh
Virial Ratio	2.00312459
Dispersion correction	-0.032144793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.11184	-6.27636	-0.16452
y	36.83420	-36.86903	-0.03483
z	-13.43613	11.26246	-2.17367
μ [Debye]			5.54154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29448332	Eh
Final Single Point Energy	-1782.32662811
CPCM Dielectric	-0.02906046	Eh
Nuclear Repulsion	2584.36348615	Eh
Dispersion correction	-0.032144793	Eh

Report data

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