Pyridaben_CONF103_gas

Title:	Pyridaben_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346164
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_CONF103_gas
Cl	-1.745092	-2.346836	2.598583
S	0.003447	-3.040580	0.098900
O	-3.362867	0.043003	2.238191
N	-2.688072	0.553717	0.105847
N	-1.955641	0.284420	-0.956758
C	4.305388	2.235075	-0.768269
C	-3.572437	1.758844	-0.002904
C	3.498001	0.945235	-0.859043
C	5.524402	2.141163	-1.694294
C	3.419368	3.411039	-1.200885
C	4.805253	2.505954	0.650582
C	-3.372657	2.411262	-1.369570
C	-3.194070	2.776699	1.075506
C	-5.036313	1.330261	0.118340
C	2.998856	0.520913	-2.090175
C	3.206929	0.152884	0.247112
C	1.959109	-1.416261	-1.094087
C	2.246362	-0.634112	-2.207426
C	2.450702	-1.004259	0.135613
C	-2.684436	-0.215941	1.267298
C	1.159854	-2.679797	-1.254136
C	-1.024754	-1.629585	0.119828
C	-1.786732	-1.358930	1.208854
C	-1.166653	-0.731379	-0.977148
H	6.118855	3.055069	-1.635875
H	6.166968	1.304960	-1.415514
H	5.239959	2.004543	-2.738036
H	3.975759	4.349254	-1.150929
H	3.059732	3.298182	-2.224205
H	2.546601	3.503392	-0.553103
H	5.382677	3.431333	0.668463
H	3.984585	2.625011	1.359865
H	5.456950	1.709586	1.014089
H	-3.638020	1.750458	-2.192818
H	-2.350122	2.750676	-1.525943
H	-4.025609	3.283260	-1.415977
H	-3.780430	3.684368	0.928081
H	-2.140688	3.049519	0.995934
H	-3.385279	2.413489	2.080615
H	-5.273167	0.920298	1.095721
H	-5.285403	0.589123	-0.642568
H	-5.676129	2.198051	-0.046356
H	3.189053	1.103807	-2.982922
H	3.563716	0.432227	1.228561
H	1.873680	-0.926769	-3.182916
H	2.230487	-1.581368	1.025144
H	0.643691	-2.702484	-2.215628
H	1.814999	-3.555120	-1.244494
H	-0.612573	-0.860852	-1.894130

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	1.705590
S2	C21	1.816080
S2	C22	1.746007
O3	C20	1.212417
N4	C20	1.393325
N4	N5	1.318372
N4	C7	1.498753
N5	C24	1.286377
C6	C11	1.528522
C6	C10	1.534627
C6	C9	1.533733
C6	C8	1.524402
C7	C14	1.530136
C7	C13	1.530411
C7	C12	1.527527
C8	C16	1.391446
C8	C15	1.394590
C9	H27	1.090399
C9	H25	1.091793
C9	H26	1.090800
C10	H28	1.091931
C10	H29	1.090531
C10	H30	1.090813
C11	H33	1.091352
C11	H31	1.090901
C11	H32	1.091216
C12	H34	1.088493
C12	H35	1.088684
C12	H36	1.090358
C13	H39	1.085692
C13	H38	1.091044
C13	H37	1.090603
C14	H40	1.086022
C14	H42	1.090664
C14	H41	1.091014
C15	H43	1.083022
C15	C18	1.383502
C16	H44	1.081005
C16	C19	1.386828
C17	C21	1.503645
C17	C19	1.386929
C17	C18	1.390610
C18	H45	1.084491
C19	H46	1.082966
C20	C23	1.454549
C21	H48	1.093388
C21	H47	1.091515
C22	C23	1.356408
C22	C24	1.424874
C24	H49	1.079177

Total SCF energy

	Value	Units
Total Energy	-1782.28933731	Eh
Nuclear Repulsion	2412.94284491	Eh
Electronic Energy	-4195.23218223	Eh
One Electron Energy	-7236.80102219	Eh
Two Electron Energy	3041.56883996	Eh
Potential Energy	-3559.06407581	Eh
Kinetic Energy	1776.77473850	Eh
Virial Ratio	2.00310371
Dispersion correction	-0.025211994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.94867	-18.76202	1.18665
y	38.96335	-38.47815	0.48520
z	-18.97316	17.43627	-1.53689
μ [Debye]			5.08714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28933731	Eh
Final Single Point Energy	-1782.3145493
Nuclear Repulsion	2412.94284491	Eh
Dispersion correction	-0.025211994	Eh

Report data

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