Pyridaben_CONF48_gas

Title:	Pyridaben_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346123
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_CONF48_gas
Cl	-1.442259	-2.561694	-2.171361
S	-0.345034	-3.455216	0.786682
O	-2.405270	0.164541	-2.172969
N	-2.086399	0.618201	0.051397
N	-1.689669	0.244877	1.255664
C	2.906910	2.308012	0.759202
C	-2.552702	2.038043	-0.064778
C	2.543928	0.853505	0.485686
C	2.780565	3.181996	-0.488453
C	1.957146	2.859345	1.831076
C	4.354495	2.398905	1.258316
C	-1.620301	2.801313	-1.008090
C	-2.496970	2.703070	1.308764
C	-4.001658	2.072417	-0.555982
C	2.647241	-0.094386	1.508120
C	2.077049	0.409065	-0.744903
C	1.788620	-1.841060	0.085752
C	2.275921	-1.410701	1.317399
C	1.705958	-0.915411	-0.942538
C	-2.048881	-0.198001	-1.072476
C	1.259740	-3.226082	-0.094125
C	-1.096131	-1.908646	0.414427
C	-1.527871	-1.538931	-0.812393
C	-1.221942	-0.937989	1.447127
H	3.057822	4.209422	-0.248645
H	3.438508	2.846833	-1.291884
H	1.759954	3.206576	-0.874292
H	2.041635	2.315277	2.772284
H	2.176494	3.909005	2.036886
H	0.917352	2.790098	1.506468
H	4.623878	3.437805	1.458408
H	4.509809	1.840502	2.181685
H	5.051939	2.009123	0.515779
H	-1.658856	2.429820	-2.027927
H	-0.588975	2.746612	-0.653851
H	-1.908551	3.852995	-1.021760
H	-1.488877	2.740021	1.717792
H	-3.137462	2.210682	2.038292
H	-2.848630	3.728563	1.191896
H	-4.351476	3.105362	-0.553242
H	-4.649323	1.504802	0.113741
H	-4.115239	1.683641	-1.563147
H	3.013301	0.201132	2.483768
H	1.979986	1.093210	-1.576303
H	2.341723	-2.110454	2.142460
H	1.328301	-1.219936	-1.911497
H	1.130888	-3.475371	-1.146114
H	1.911139	-3.978501	0.353131
H	-0.897615	-1.170163	2.451888

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	1.702988
S2	C22	1.759147
S2	C21	1.844891
O3	C20	1.212244
N4	C7	1.498962
N4	C20	1.389490
N4	N5	1.321751
N5	C24	1.286312
C6	C11	1.533910
C6	C10	1.534579
C6	C9	1.528546
C6	C8	1.523863
C7	C13	1.527084
C7	C14	1.530339
C7	C12	1.530291
C8	C15	1.398049
C8	C16	1.389191
C9	H25	1.090864
C9	H27	1.091386
C9	H26	1.091203
C10	H29	1.091905
C10	H28	1.090422
C10	H30	1.091484
C11	H32	1.090205
C11	H31	1.091750
C11	H33	1.090743
C12	H34	1.086076
C12	H35	1.091838
C12	H36	1.090555
C13	H37	1.088541
C13	H39	1.090394
C13	H38	1.088525
C14	H40	1.090576
C14	H41	1.090956
C14	H42	1.085555
C15	H43	1.083153
C15	C18	1.380919
C16	H44	1.081065
C16	C19	1.389606
C17	C21	1.493438
C17	C19	1.386016
C17	C18	1.392704
C18	H45	1.083840
C19	H46	1.083624
C20	C23	1.461912
C21	H47	1.088774
C21	H48	1.091097
C22	C24	1.422840
C22	C23	1.352101
C24	H49	1.081035

Total SCF energy

	Value	Units
Total Energy	-1782.28603012	Eh
Nuclear Repulsion	2558.30366240	Eh
Electronic Energy	-4340.58969252	Eh
One Electron Energy	-7527.57311863	Eh
Two Electron Energy	3186.98342611	Eh
Potential Energy	-3559.07336907	Eh
Kinetic Energy	1776.78733895	Eh
Virial Ratio	2.00309474
Dispersion correction	-0.031293729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.07383	-15.25080	0.82302
y	42.91725	-42.35173	0.56552
z	12.48403	-11.57393	0.91011
μ [Debye]			3.43423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28603012	Eh
Final Single Point Energy	-1782.31732385
Nuclear Repulsion	2558.3036624	Eh
Dispersion correction	-0.031293729	Eh

Report data

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