Prallethrin_RS_CONF94_water

Title:	Prallethrin_RS_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416482
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF94_water
O	-0.509799	-0.247995	0.793059
O	-1.475462	-0.733574	2.739459
O	3.817506	-1.665190	1.779053
C	-3.438333	0.230451	-0.087389
C	-2.919393	-1.022049	-0.715768
C	-2.795867	-0.841951	0.786446
C	-2.755449	1.559227	-0.296486
C	-4.934220	0.362618	0.067486
C	-1.747011	-1.100478	-1.626635
C	-1.548975	-0.608265	1.535175
C	-1.662090	-0.530430	-2.830959
C	0.715982	0.077328	1.449278
C	-0.441756	-0.711460	-3.682815
C	-2.736215	0.318773	-3.437059
C	1.463987	-1.118134	2.028788
C	1.640064	0.647125	0.405548
C	2.849826	0.070865	0.453562
C	2.857384	-0.991395	1.461069
C	1.197702	1.735834	-0.496753
C	4.058894	0.425581	-0.359658
C	4.665622	1.676445	0.080799
C	5.142664	2.714180	0.455923
H	-3.696311	-1.745989	-0.954244
H	-3.499208	-1.409826	1.384385
H	-3.277070	2.116982	-1.075802
H	-2.798043	2.161239	0.613528
H	-1.715762	1.480524	-0.600535
H	-5.413437	-0.601130	0.242441
H	-5.185183	1.018501	0.903240
H	-5.372329	0.794465	-0.835063
H	-0.922629	-1.728877	-1.305994
H	0.525873	0.838973	2.211971
H	1.031046	-2.063306	1.690894
H	1.483739	-1.135307	3.117711
H	-0.691676	-1.186139	-4.635059
H	0.006985	0.254387	-3.929307
H	0.317348	-1.319349	-3.191039
H	-3.011906	-0.068123	-4.421506
H	-3.640731	0.366456	-2.833862
H	-2.381818	1.339985	-3.598442
H	0.623667	2.487102	0.047340
H	0.542385	1.337172	-1.276143
H	2.034492	2.228091	-0.988314
H	4.796262	-0.377638	-0.295750
H	3.792205	0.512019	-1.415726
H	5.567809	3.634294	0.789391

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.427935
O1	C10	1.326807
O2	C10	1.213015
O3	C18	1.215297
C4	C7	1.508542
C4	C8	1.509680
C4	C5	1.494294
C4	C6	1.525253
C5	C6	1.518006
C5	C9	1.486711
C5	H23	1.088376
C6	C10	1.473073
C6	H24	1.083837
C7	H27	1.086089
C7	H26	1.091952
C7	H25	1.091106
C8	H29	1.091627
C8	H30	1.092257
C8	H28	1.090444
C9	C11	1.335126
C9	H31	1.085035
C11	C14	1.497414
C11	C13	1.499215
C12	C15	1.524622
C12	H32	1.094507
C12	C16	1.505978
C13	H37	1.089776
C13	H36	1.093155
C13	H35	1.092954
C14	H38	1.093083
C14	H40	1.092939
C14	H39	1.088241
C15	H34	1.089238
C15	H33	1.093142
C15	C18	1.509941
C16	C19	1.481593
C16	C17	1.340860
C17	C20	1.499665
C17	C18	1.464078
C19	H43	1.088194
C19	H41	1.090851
C19	H42	1.093536
C20	C21	1.458349
C20	H45	1.092645
C20	H44	1.092226
C21	C22	1.202157
C22	H46	1.067033

Solvation input


CPCM Dielectric	-0.04120172Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.15729975	Eh
Nuclear Repulsion	1834.90473645	Eh
Electronic Energy	-2799.06203620	Eh
One Electron Energy	-4953.90020435	Eh
Two Electron Energy	2154.83816814	Eh
Potential Energy	-1923.93147905	Eh
Kinetic Energy	959.77417930	Eh
Virial Ratio	2.00456682
Dispersion correction	-0.025479185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.83734	17.88828	-1.94907
y	8.23609	-6.60889	1.62720
z	-19.52166	17.08217	-2.43949
μ [Debye]			8.94978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15729975	Eh
Final Single Point Energy	-964.18277894
CPCM Dielectric	-0.04120172	Eh
Nuclear Repulsion	1834.90473645	Eh
Dispersion correction	-0.025479185	Eh

Report data

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