Pyridaben_CONF201_water

Title:	Pyridaben_CONF201_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345958
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_CONF201_water
Cl	-2.274106	-2.049251	-2.298049
S	0.028643	-2.450298	-0.266660
O	-4.248319	-0.093473	-1.456306
N	-3.304011	0.445991	0.563870
N	-2.342215	0.288969	1.453861
C	5.353460	1.832343	-0.249578
C	-4.375440	1.440498	0.927635
C	4.312455	0.768526	0.080206
C	5.056130	2.417502	-1.635617
C	5.282489	2.951456	0.795871
C	6.773203	1.269388	-0.256516
C	-4.065889	2.046079	2.293389
C	-5.726886	0.732412	1.018564
C	-4.395825	2.575229	-0.095483
C	4.635486	-0.561816	0.323675
C	2.958909	1.115019	0.143855
C	2.313957	-1.148911	0.683238
C	3.654195	-1.502862	0.617755
C	1.980879	0.182623	0.437583
C	-3.353288	-0.243823	-0.633079
C	1.285496	-2.187230	1.025921
C	-1.246806	-1.313562	0.066054
C	-2.253837	-1.158316	-0.836138
C	-1.367421	-0.528480	1.247369
H	5.095499	1.647160	-2.407719
H	4.071298	2.884248	-1.679358
H	5.792943	3.182199	-1.889564
H	5.485200	2.571224	1.798620
H	6.023851	3.722219	0.575400
H	4.304909	3.434683	0.812839
H	7.481283	2.065040	-0.493157
H	7.056925	0.858652	0.714093
H	6.902371	0.486113	-1.005419
H	-4.861351	2.756472	2.518025
H	-3.123706	2.591311	2.308720
H	-4.051902	1.304694	3.090274
H	-6.472332	1.448974	1.363829
H	-5.691644	-0.080516	1.744895
H	-6.071091	0.334269	0.068733
H	-4.689310	2.255677	-1.090876
H	-3.420708	3.059979	-0.158834
H	-5.114735	3.325783	0.234032
H	5.663669	-0.894404	0.285428
H	2.652344	2.137482	-0.039844
H	3.946947	-2.530513	0.798028
H	0.948937	0.509239	0.468968
H	1.759523	-3.165740	1.115496
H	0.803253	-2.004453	1.985456
H	-0.640616	-0.578738	2.044476

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	1.712121
S2	C22	1.740585
S2	C21	1.821991
O3	C20	1.225312
N4	C7	1.506429
N4	N5	1.319769
N4	C20	1.382374
N5	C24	1.288831
C6	C11	1.527297
C6	C10	1.533106
C6	C9	1.533597
C6	C8	1.524518
C7	C13	1.528418
C7	C14	1.528005
C7	C12	1.525724
C8	C15	1.390480
C8	C16	1.398641
C9	H25	1.091384
C9	H26	1.090715
C9	H27	1.091853
C10	H29	1.091925
C10	H28	1.091409
C10	H30	1.090623
C11	H31	1.091072
C11	H33	1.091357
C11	H32	1.091460
C12	H35	1.088679
C12	H36	1.088519
C12	H34	1.089899
C13	H37	1.090119
C13	H39	1.085898
C13	H38	1.090711
C14	H41	1.090802
C14	H42	1.090295
C14	H40	1.085843
C15	C18	1.391037
C15	H43	1.081313
C16	C19	1.382816
C16	H44	1.083124
C17	C18	1.387735
C17	C21	1.501090
C17	C19	1.394371
C18	H45	1.083637
C19	H46	1.082851
C20	C23	1.444411
C21	H47	1.090966
C21	H48	1.089345
C22	C23	1.360942
C22	C24	1.423519
C24	H49	1.079885

Solvation input


CPCM Dielectric	-0.03324530Eh
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	-1782.29917991	Eh
Nuclear Repulsion	2344.74812056	Eh
Electronic Energy	-4127.04730047	Eh
One Electron Energy	-7100.53389598	Eh
Two Electron Energy	2973.48659552	Eh
Potential Energy	-3559.01506819	Eh
Kinetic Energy	1776.71588828	Eh
Virial Ratio	2.00314248
Dispersion correction	-0.024259546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.37565	-23.30164	2.07401
y	32.60316	-32.01795	0.58521
z	15.44684	-13.01757	2.42927
μ [Debye]			8.25413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29917991	Eh
Final Single Point Energy	-1782.32343945
CPCM Dielectric	-0.0332453	Eh
Nuclear Repulsion	2344.74812056	Eh
Dispersion correction	-0.024259546	Eh

Report data

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