Pyridaben_CONF13_water

Title:	Pyridaben_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345981
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_CONF13_water
Cl	-1.157398	-2.422487	2.417591
S	-0.313397	-3.451567	-0.575570
O	-2.153780	0.286645	2.379563
N	-2.038897	0.636461	0.115987
N	-1.761400	0.199572	-1.101671
C	2.810681	2.403837	-1.096429
C	-2.484772	2.072915	0.202472
C	2.479008	0.957617	-0.748734
C	2.775848	3.315108	0.128940
C	4.215180	2.478748	-1.707237
C	1.785707	2.920338	-2.113089
C	-3.880463	2.156516	0.820518
C	-2.555166	2.667673	-1.200387
C	-1.457208	2.872262	1.004078
C	2.123911	0.551559	0.533402
C	2.511398	-0.025464	-1.744654
C	1.828674	-1.738504	-0.187501
C	1.805626	-0.773412	0.809818
C	2.190762	-1.343440	-1.474268
C	-1.891807	-0.124195	1.257385
C	1.379287	-3.133235	0.097861
C	-1.061244	-1.901351	-0.217418
C	-1.383050	-1.467708	1.023186
C	-1.301902	-0.991072	-1.279214
H	3.495657	3.007470	0.889690
H	3.027961	4.335125	-0.165585
H	1.788174	3.347372	0.592544
H	4.971385	2.124025	-1.004375
H	4.301611	1.885206	-2.617989
H	4.459888	3.511053	-1.965954
H	2.000913	3.958042	-2.376827
H	1.794890	2.338384	-3.035790
H	0.772336	2.884153	-1.706692
H	-4.215085	3.193297	0.777691
H	-3.913720	1.845503	1.860183
H	-4.595000	1.557321	0.254760
H	-3.269637	2.153391	-1.840987
H	-1.587853	2.684201	-1.700252
H	-2.888542	3.700206	-1.095605
H	-1.726784	3.928007	0.963812
H	-0.460782	2.770348	0.570331
H	-1.408060	2.587165	2.051541
H	2.084115	1.264060	1.345802
H	2.785866	0.240766	-2.758280
H	1.532295	-1.049994	1.821229
H	2.209444	-2.072696	-2.275835
H	1.997726	-3.878394	-0.404060
H	1.386691	-3.350484	1.164485
H	-1.087434	-1.272476	-2.300835

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	1.704960
S2	C21	1.849331
S2	C22	1.758044
O3	C20	1.223398
N4	C7	1.506547
N4	N5	1.323090
N4	C20	1.379501
N5	C24	1.288524
C6	C9	1.527468
C6	C10	1.533400
C6	C11	1.533278
C6	C8	1.523959
C7	C13	1.525354
C7	C12	1.528700
C7	C14	1.528861
C8	C16	1.399769
C8	C15	1.390989
C9	H26	1.091211
C9	H27	1.091545
C9	H25	1.091562
C10	H29	1.090519
C10	H30	1.092003
C10	H28	1.091645
C11	H31	1.092108
C11	H32	1.090932
C11	H33	1.092423
C12	H34	1.090285
C12	H36	1.090724
C12	H35	1.085697
C13	H38	1.088959
C13	H39	1.090066
C13	H37	1.088725
C14	H41	1.091507
C14	H40	1.090362
C14	H42	1.086681
C15	C18	1.390417
C15	H43	1.081312
C16	H44	1.083351
C16	C19	1.383104
C17	C21	1.492868
C17	C18	1.388013
C17	C19	1.393898
C18	H45	1.083586
C19	H46	1.083823
C20	C23	1.455579
C21	H48	1.088549
C21	H47	1.090712
C22	C24	1.419132
C22	C23	1.353035
C24	H49	1.081154

Solvation input


CPCM Dielectric	-0.02688907Eh
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	-1782.29523358	Eh
Nuclear Repulsion	2560.39253230	Eh
Electronic Energy	-4342.68776587	Eh
One Electron Energy	-7532.16609417	Eh
Two Electron Energy	3189.47832830	Eh
Potential Energy	-3559.03910557	Eh
Kinetic Energy	1776.74387200	Eh
Virial Ratio	2.00312446
Dispersion correction	-0.031536923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.52236	-13.48983	1.03253
y	42.91743	-42.21229	0.70513
z	-15.82102	14.06285	-1.75817
μ [Debye]			5.48375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29523358	Eh
Final Single Point Energy	-1782.3267705
CPCM Dielectric	-0.02688907	Eh
Nuclear Repulsion	2560.3925323	Eh
Dispersion correction	-0.031536923	Eh

Report data

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