Pyridaben_CONF168_water

Title:	Pyridaben_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345966
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_CONF168_water
Cl	-1.613883	-2.736292	2.036422
S	-0.219546	-3.206184	-0.900530
O	-2.924572	-0.179109	2.207082
N	-2.526602	0.530051	0.061953
N	-1.980899	0.340427	-1.127706
C	3.798924	2.220878	-0.775668
C	-3.279576	1.823848	0.232916
C	3.155973	0.854065	-0.569688
C	2.699069	3.278168	-0.927668
C	4.667595	2.561745	0.441047
C	4.681854	2.264703	-2.021675
C	-2.598001	2.677799	1.301277
C	-4.738988	1.530910	0.582805
C	-3.260835	2.601262	-1.079149
C	3.343223	-0.211628	-1.448828
C	2.343274	0.627997	0.542916
C	1.948490	-1.663159	-0.112191
C	2.746615	-1.445289	-1.228333
C	1.750546	-0.604165	0.769879
C	-2.433589	-0.370814	1.102976
C	1.292111	-2.983382	0.121505
C	-1.129404	-1.776024	-0.431249
C	-1.701862	-1.585841	0.781469
C	-1.313675	-0.733919	-1.376737
H	3.140284	4.266608	-1.072692
H	2.065359	3.067225	-1.791001
H	2.056668	3.331244	-0.047414
H	5.153585	3.529529	0.300550
H	4.082999	2.620014	1.360048
H	5.450698	1.815913	0.589740
H	5.120778	3.258324	-2.124452
H	5.504701	1.549501	-1.968204
H	4.118320	2.063097	-2.934319
H	-1.561638	2.884748	1.030764
H	-2.614537	2.227520	2.289784
H	-3.118218	3.633550	1.368252
H	-5.292038	2.470346	0.574646
H	-4.869852	1.084260	1.563896
H	-5.194597	0.875973	-0.161025
H	-3.751273	2.066845	-1.891415
H	-2.255679	2.871213	-1.397743
H	-3.813646	3.525574	-0.911868
H	3.965370	-0.095255	-2.325661
H	2.166792	1.423349	1.256960
H	2.912243	-2.249410	-1.935921
H	1.137611	-0.746420	1.652256
H	1.930245	-3.811816	-0.189954
H	1.044609	-3.136064	1.170649
H	-0.887277	-0.811461	-2.367378

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	1.704754
S2	C22	1.758813
S2	C21	1.838288
O3	C20	1.223464
N4	C20	1.379833
N4	N5	1.322512
N4	C7	1.506688
N5	C24	1.288962
C6	C9	1.533182
C6	C10	1.533354
C6	C11	1.527750
C6	C8	1.524464
C7	C14	1.525201
C7	C13	1.529091
C7	C12	1.528127
C8	C15	1.394149
C8	C16	1.396236
C9	H27	1.091029
C9	H25	1.092116
C9	H26	1.091526
C10	H30	1.091616
C10	H29	1.090739
C10	H28	1.092031
C11	H33	1.091391
C11	H31	1.091100
C11	H32	1.091536
C12	H35	1.086357
C12	H34	1.090896
C12	H36	1.090216
C13	H38	1.085892
C13	H37	1.090170
C13	H39	1.090782
C14	H41	1.088446
C14	H42	1.089925
C14	H40	1.088994
C15	H43	1.081409
C15	C18	1.387976
C16	H44	1.083323
C16	C19	1.386024
C17	C19	1.392371
C17	C21	1.492795
C17	C18	1.389332
C18	H45	1.083847
C19	H46	1.083750
C20	C23	1.454332
C21	H47	1.091112
C21	H48	1.088702
C22	C24	1.419115
C22	C23	1.354460
C24	H49	1.081294

Solvation input


CPCM Dielectric	-0.02697481Eh
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	-1782.29733601	Eh
Nuclear Repulsion	2463.41634023	Eh
Electronic Energy	-4245.71367623	Eh
One Electron Energy	-7338.14729977	Eh
Two Electron Energy	3092.43362354	Eh
Potential Energy	-3559.03413024	Eh
Kinetic Energy	1776.73679424	Eh
Virial Ratio	2.00312964
Dispersion correction	-0.027208712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.41041	-17.18880	1.22161
y	41.78888	-40.86694	0.92194
z	-10.54393	9.14286	-1.40107
μ [Debye]			5.27403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29733601	Eh
Final Single Point Energy	-1782.32454472
CPCM Dielectric	-0.02697481	Eh
Nuclear Repulsion	2463.41634023	Eh
Dispersion correction	-0.027208712	Eh

Report data

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