Pyridaben_CONF88_gas

Title:	Pyridaben_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346108
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_CONF88_gas
Cl	-1.976219	-2.722895	2.363932
S	0.085619	-2.892343	0.050256
O	-3.717129	-0.392363	2.199204
N	-2.823018	0.519276	0.293931
N	-1.951440	0.476205	-0.692808
C	4.565232	2.256480	-0.936240
C	-3.758737	1.690174	0.285144
C	3.676979	1.020043	-1.009084
C	5.126625	2.482966	0.467210
C	5.744588	2.090531	-1.903340
C	3.744174	3.490785	-1.332174
C	-3.445314	2.575982	-0.918568
C	-3.559571	2.517876	1.556798
C	-5.201114	1.194876	0.159216
C	3.100979	0.647167	-2.223579
C	3.390275	0.224821	0.095492
C	2.001926	-1.250198	-1.213452
C	2.282480	-0.463111	-2.325945
C	2.567512	-0.888377	-0.000832
C	-2.906108	-0.442248	1.299280
C	1.134112	-2.469767	-1.368098
C	-1.030761	-1.555221	0.149758
C	-1.929769	-1.509698	1.165759
C	-1.099090	-0.483698	-0.787173
H	5.761553	3.370003	0.471841
H	4.338916	2.646866	1.204440
H	5.739228	1.644830	0.803675
H	6.397814	2.964408	-1.863471
H	6.341699	1.213889	-1.649123
H	5.417130	1.976797	-2.937221
H	4.361403	4.390413	-1.290975
H	3.347502	3.413076	-2.345100
H	2.899132	3.632398	-0.657263
H	-4.141346	3.415120	-0.898954
H	-3.574035	2.056470	-1.866441
H	-2.434575	2.979052	-0.890074
H	-3.832559	1.975772	2.457050
H	-4.182513	3.411394	1.500518
H	-2.522849	2.845872	1.645474
H	-5.521548	0.614007	1.018693
H	-5.324597	0.588864	-0.739548
H	-5.865064	2.055410	0.068874
H	3.283731	1.235700	-3.114167
H	3.804536	0.466139	1.064311
H	1.852192	-0.716412	-3.288655
H	2.356438	-1.470516	0.887450
H	0.529362	-2.411741	-2.275197
H	1.751974	-3.365273	-1.477246
H	-0.424832	-0.411742	-1.626342

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	1.705762
S2	C21	1.813735
S2	C22	1.744735
O3	C20	1.212480
N4	C20	1.393614
N4	N5	1.317254
N4	C7	1.498883
N5	C24	1.287175
C6	C9	1.528440
C6	C11	1.534408
C6	C10	1.534178
C6	C8	1.524164
C7	C14	1.530238
C7	C13	1.530314
C7	C12	1.527027
C8	C16	1.390922
C8	C15	1.394923
C9	H27	1.091313
C9	H25	1.090866
C9	H26	1.091264
C10	H30	1.090447
C10	H28	1.091767
C10	H29	1.090719
C11	H31	1.091787
C11	H32	1.090599
C11	H33	1.090713
C12	H35	1.088543
C12	H36	1.088518
C12	H34	1.090412
C13	H39	1.090980
C13	H38	1.090687
C13	H37	1.085750
C14	H40	1.085720
C14	H42	1.090647
C14	H41	1.090997
C15	H43	1.083013
C15	C18	1.383162
C16	H44	1.080952
C16	C19	1.387598
C17	C21	1.504781
C17	C19	1.386091
C17	C18	1.391351
C18	H45	1.084491
C19	H46	1.082813
C20	C23	1.452761
C21	H48	1.093434
C21	H47	1.091750
C22	C23	1.357404
C22	C24	1.425016
C24	H49	1.078891

Total SCF energy

	Value	Units
Total Energy	-1782.28979560	Eh
Nuclear Repulsion	2387.73981562	Eh
Electronic Energy	-4170.02961122	Eh
One Electron Energy	-7186.33432972	Eh
Two Electron Energy	3016.30471851	Eh
Potential Energy	-3559.06539021	Eh
Kinetic Energy	1776.77559462	Eh
Virial Ratio	2.00310349
Dispersion correction	-0.024772267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.67674	-20.34295	1.33379
y	40.42829	-39.71845	0.70984
z	-17.53580	16.05584	-1.47996
μ [Debye]			5.37586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.2897956	Eh
Final Single Point Energy	-1782.31456786
Nuclear Repulsion	2387.73981562	Eh
Dispersion correction	-0.024772267	Eh

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