Pyridaben_CONF158_gas

Title:	Pyridaben_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346139
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_CONF158_gas
Cl	-0.877990	-2.542774	2.248858
S	-0.492930	-3.427013	-0.905212
O	-1.934252	0.140606	2.467809
N	-2.304160	0.519263	0.236676
N	-2.182086	0.149744	-1.025900
C	3.160333	2.227638	-0.886154
C	-2.916316	1.869813	0.457462
C	2.680359	0.785175	-0.767018
C	2.169063	3.152018	-0.167310
C	4.544741	2.356392	-0.237267
C	3.265725	2.686501	-2.340234
C	-4.154470	1.740350	1.348032
C	-3.354528	2.450690	-0.885586
C	-1.874561	2.804274	1.075821
C	2.416158	-0.020346	-1.872611
C	2.483743	0.219820	0.491437
C	1.769818	-1.874268	-0.468128
C	1.967821	-1.323779	-1.727712
C	2.033167	-1.080991	0.641478
C	-1.866690	-0.237389	1.318241
C	1.235811	-3.260748	-0.301602
C	-1.188023	-1.912421	-0.349366
C	-1.329647	-1.544236	0.944692
C	-1.650916	-0.983482	-1.322757
H	1.173331	3.074745	-0.607093
H	2.078969	2.917362	0.893587
H	2.489884	4.192829	-0.245327
H	4.906229	3.384549	-0.305085
H	4.528031	2.083939	0.818323
H	5.271858	1.711321	-0.732439
H	2.304781	2.634795	-2.855149
H	3.598100	3.724915	-2.377289
H	3.987920	2.096421	-2.906881
H	-4.638879	2.714695	1.421471
H	-3.918156	1.408086	2.354009
H	-4.875054	1.047744	0.910767
H	-3.812935	3.420395	-0.689821
H	-4.092700	1.827851	-1.388184
H	-2.522085	2.605031	-1.569128
H	-0.985729	2.860476	0.445327
H	-1.574508	2.493599	2.072583
H	-2.292524	3.809185	1.147600
H	2.553585	0.364148	-2.873647
H	2.675116	0.802325	1.384187
H	1.753453	-1.914912	-2.610574
H	1.876872	-1.477912	1.636989
H	1.785172	-3.981999	-0.909392
H	1.293152	-3.588421	0.734750
H	-1.562625	-1.211780	-2.376021

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	1.703503
S2	C21	1.838623
S2	C22	1.756732
O3	C20	1.212003
N4	N5	1.321191
N4	C20	1.390570
N4	C7	1.499155
N5	C24	1.286261
C6	C11	1.528402
C6	C10	1.534346
C6	C9	1.534220
C6	C8	1.524883
C7	C12	1.530654
C7	C14	1.529980
C7	C13	1.527490
C8	C15	1.393199
C8	C16	1.393554
C9	H27	1.091925
C9	H26	1.090267
C9	H25	1.091266
C10	H30	1.090876
C10	H28	1.091961
C10	H29	1.090312
C11	H32	1.090940
C11	H33	1.091260
C11	H31	1.091432
C12	H34	1.090593
C12	H36	1.090938
C12	H35	1.085465
C13	H39	1.088123
C13	H37	1.090316
C13	H38	1.088775
C14	H40	1.091194
C14	H42	1.090730
C14	H41	1.086317
C15	H43	1.081108
C15	C18	1.385980
C16	C19	1.384789
C16	H44	1.083023
C17	C21	1.495066
C17	C19	1.389196
C17	C18	1.388811
C18	H45	1.083899
C19	H46	1.083059
C20	C23	1.461439
C21	H48	1.088431
C21	H47	1.091517
C22	C24	1.422915
C22	C23	1.352850
C24	H49	1.081333

Total SCF energy

	Value	Units
Total Energy	-1782.28714315	Eh
Nuclear Repulsion	2522.02925056	Eh
Electronic Energy	-4304.31639371	Eh
One Electron Energy	-7455.14512940	Eh
Two Electron Energy	3150.82873569	Eh
Potential Energy	-3559.07097001	Eh
Kinetic Energy	1776.78382685	Eh
Virial Ratio	2.00309735
Dispersion correction	-0.028966712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.35689	-12.78692	0.56998
y	41.52285	-41.01221	0.51063
z	-11.64701	10.68860	-0.95841
μ [Debye]			3.11738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28714315	Eh
Final Single Point Energy	-1782.31610986
Nuclear Repulsion	2522.02925056	Eh
Dispersion correction	-0.028966712	Eh

Report data

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