Pyridaben_CONF31_water

Title:	Pyridaben_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345949
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_CONF31_water
Cl	-1.602697	-2.799284	1.979081
S	-0.260292	-3.297724	-0.957361
O	-2.572930	-0.098898	2.280945
N	-1.985524	0.682819	0.205750
N	-1.507150	0.468932	-1.010373
C	2.917974	2.459944	-0.937416
C	-2.391441	2.103116	0.500640
C	2.575996	1.003879	-0.646103
C	4.427320	2.590724	-1.170550
C	2.167070	2.909921	-2.197149
C	2.520398	3.388617	0.208318
C	-2.101843	2.977878	-0.715283
C	-1.563328	2.639520	1.669060
C	-3.891090	2.166323	0.786181
C	2.791929	0.029253	-1.627122
C	2.038626	0.578900	0.564460
C	1.866601	-1.701341	-0.223161
C	2.440182	-1.292778	-1.426073
C	1.690623	-0.751406	0.773622
C	-2.092367	-0.294578	1.173125
C	1.338437	-3.086732	-0.052572
C	-1.035715	-1.800345	-0.451420
C	-1.565684	-1.592767	0.775626
C	-1.060798	-0.693887	-1.339872
H	4.990944	2.295396	-0.283643
H	4.766862	1.973058	-2.003238
H	4.688687	3.625636	-1.400910
H	1.086586	2.817947	-2.066729
H	2.388470	3.956445	-2.415791
H	2.447516	2.327486	-3.075524
H	3.046419	3.153355	1.135105
H	2.768189	4.418736	-0.052376
H	1.447624	3.352736	0.410166
H	-2.668483	2.680611	-1.595864
H	-1.043656	3.001471	-0.974988
H	-2.399836	3.994435	-0.458416
H	-0.495583	2.554218	1.459123
H	-1.770760	2.144888	2.613401
H	-1.789228	3.698262	1.797254
H	-4.464037	1.775493	-0.055555
H	-4.177299	3.209470	0.922200
H	-4.183251	1.627753	1.683172
H	3.231718	0.306251	-2.577509
H	1.862486	1.282519	1.366732
H	2.594553	-2.013466	-2.220640
H	1.257627	-1.042440	1.723638
H	1.990851	-3.840085	-0.495339
H	1.187639	-3.340133	0.995507
H	-0.678774	-0.791446	-2.346514

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	1.704511
S2	C22	1.760512
S2	C21	1.849080
O3	C20	1.223314
N4	C7	1.506311
N4	C20	1.379324
N4	N5	1.324215
N5	C24	1.288390
C6	C11	1.527484
C6	C9	1.532834
C6	C10	1.534035
C6	C8	1.523791
C7	C14	1.527899
C7	C12	1.525629
C7	C13	1.529283
C8	C15	1.399615
C8	C16	1.390984
C9	H26	1.090949
C9	H27	1.091980
C9	H25	1.091556
C10	H30	1.090607
C10	H29	1.091803
C10	H28	1.092206
C11	H32	1.091104
C11	H33	1.092188
C11	H31	1.091321
C12	H35	1.089845
C12	H36	1.090031
C12	H34	1.088518
C13	H38	1.086034
C13	H37	1.091526
C13	H39	1.090137
C14	H41	1.090217
C14	H42	1.086282
C14	H40	1.090658
C15	H43	1.083226
C15	C18	1.382719
C16	C19	1.390888
C16	H44	1.081548
C17	C19	1.388136
C17	C21	1.492436
C17	C18	1.393885
C18	H45	1.083770
C19	H46	1.083843
C20	C23	1.456261
C21	H48	1.088771
C21	H47	1.090517
C22	C24	1.419234
C22	C23	1.352626
C24	H49	1.081105

Solvation input


CPCM Dielectric	-0.02733529Eh
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	-1782.29519581	Eh
Nuclear Repulsion	2553.65718039	Eh
Electronic Energy	-4335.95237619	Eh
One Electron Energy	-7518.50497297	Eh
Two Electron Energy	3182.55259677	Eh
Potential Energy	-3559.03541113	Eh
Kinetic Energy	1776.74021532	Eh
Virial Ratio	2.00312650
Dispersion correction	-0.031599369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.55821	-16.19218	1.36603
y	44.79140	-43.77135	1.02005
z	-10.30759	8.84320	-1.46440
μ [Debye]			5.71254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29519581	Eh
Final Single Point Energy	-1782.32679517
CPCM Dielectric	-0.02733529	Eh
Nuclear Repulsion	2553.65718039	Eh
Dispersion correction	-0.031599369	Eh

Report data

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