Pyridaben_CONF114_water

Title:	Pyridaben_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345993
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_CONF114_water
Cl	-2.453035	-2.191005	-2.187814
S	-0.062531	-3.047755	-0.369726
O	-3.847427	0.163091	-1.223152
N	-2.559276	0.541181	0.640037
N	-1.578099	0.174901	1.444288
C	4.280302	2.229546	-0.207479
C	-3.312002	1.779678	1.047624
C	3.563485	0.906484	0.031597
C	5.478170	2.005383	-1.137720
C	3.304404	3.213956	-0.863719
C	4.791546	2.851521	1.090589
C	-2.683007	2.364963	2.308010
C	-4.764127	1.421346	1.361784
C	-3.215374	2.833876	-0.055647
C	3.051403	0.183918	-1.050728
C	3.364350	0.372586	1.300593
C	2.160567	-1.523646	0.402440
C	2.365089	-1.005018	-0.874079
C	2.671944	-0.818694	1.482853
C	-2.914336	-0.160122	-0.497712
C	1.431132	-2.814760	0.641442
C	-1.038820	-1.662516	0.025986
C	-2.077038	-1.304396	-0.773890
C	-0.850968	-0.856713	1.182868
H	6.197938	1.312657	-0.697698
H	5.178679	1.603841	-2.106707
H	5.995487	2.949304	-1.321945
H	3.793321	4.174701	-1.038201
H	2.942164	2.850626	-1.826602
H	2.436042	3.393439	-0.227138
H	5.300947	3.791178	0.871188
H	3.982587	3.076566	1.787961
H	5.507258	2.204839	1.601509
H	-3.247301	3.262118	2.562728
H	-1.644824	2.659871	2.161753
H	-2.735492	1.690158	3.160523
H	-5.268495	2.307834	1.746961
H	-4.816558	0.651734	2.133141
H	-5.321116	1.079981	0.493735
H	-2.174562	3.054128	-0.296380
H	-3.671351	3.756066	0.305358
H	-3.730237	2.552625	-0.969643
H	3.181409	0.557569	-2.059191
H	3.736451	0.883330	2.177989
H	1.977003	-1.525194	-1.741590
H	2.522986	-1.196789	2.487669
H	2.045082	-3.671336	0.351218
H	1.197619	-2.948450	1.697754
H	-0.090958	-1.080076	1.916099

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	1.710740
S2	C21	1.818729
S2	C22	1.740292
O3	C20	1.225312
N4	N5	1.320488
N4	C20	1.382883
N4	C7	1.505523
N5	C24	1.288909
C6	C11	1.527483
C6	C9	1.533129
C6	C10	1.533653
C6	C8	1.523639
C7	C13	1.528321
C7	C14	1.529012
C7	C12	1.525374
C8	C15	1.398484
C8	C16	1.391062
C9	H26	1.090810
C9	H27	1.092036
C9	H25	1.091584
C10	H30	1.091559
C10	H28	1.092023
C10	H29	1.091041
C11	H31	1.091138
C11	H33	1.091550
C11	H32	1.091507
C12	H36	1.088529
C12	H35	1.089122
C12	H34	1.090044
C13	H39	1.086405
C13	H37	1.090234
C13	H38	1.090891
C14	H40	1.090758
C14	H41	1.090263
C14	H42	1.086082
C15	H43	1.083289
C15	C18	1.384124
C16	C19	1.389889
C16	H44	1.081269
C17	C21	1.502056
C17	C19	1.387716
C17	C18	1.392948
C18	H45	1.083406
C19	H46	1.083882
C20	C23	1.444543
C21	H47	1.093109
C21	H48	1.090044
C22	C23	1.358657
C22	C24	1.422316
C24	H49	1.079414

Solvation input


CPCM Dielectric	-0.03137826Eh
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	-1782.30027209	Eh
Nuclear Repulsion	2418.64465426	Eh
Electronic Energy	-4200.94492635	Eh
One Electron Energy	-7248.61771763	Eh
Two Electron Energy	3047.67279127	Eh
Potential Energy	-3559.03139100	Eh
Kinetic Energy	1776.73111891	Eh
Virial Ratio	2.00313449
Dispersion correction	-0.025311043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.91993	-22.55710	2.36283
y	38.40166	-38.01218	0.38947
z	15.38643	-13.30462	2.08181
μ [Debye]			8.06538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30027209	Eh
Final Single Point Energy	-1782.32558313
CPCM Dielectric	-0.03137826	Eh
Nuclear Repulsion	2418.64465426	Eh
Dispersion correction	-0.025311043	Eh

Report data

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