Prallethrin_RR_CONF21_gas

Title:	Prallethrin_RR_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405742
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_RR_CONF21_gas
O	0.528578	-0.965969	-0.158105
O	-0.645698	-0.887695	1.751448
O	5.045292	-1.695975	-0.767238
C	-3.051425	-1.493105	-0.169464
C	-3.016140	-0.032402	0.161578
C	-1.763771	-0.709488	-0.355523
C	-3.195846	-2.483794	0.960045
C	-3.739758	-1.941916	-1.436924
C	-3.679508	0.993997	-0.667269
C	-0.605596	-0.863157	0.549048
C	-4.567786	1.899204	-0.251090
C	1.764009	-1.134782	0.536175
C	-5.149505	2.899448	-1.205145
C	-5.068404	2.013593	1.156767
C	2.692434	-2.043515	-0.259171
C	2.503114	0.177812	0.645140
C	3.752432	0.080087	0.174741
C	3.997525	-1.274891	-0.349810
C	1.853396	1.368387	1.247546
C	4.818080	1.134881	0.148220
C	4.452040	2.286934	-0.665286
C	4.138347	3.234568	-1.331091
H	-2.981079	0.172812	1.226128
H	-1.497007	-0.508776	-1.387468
H	-2.729213	-3.437319	0.704728
H	-4.254916	-2.676035	1.141268
H	-2.756692	-2.135041	1.890956
H	-3.579739	-1.262295	-2.272640
H	-4.816865	-2.014710	-1.277312
H	-3.380201	-2.926489	-1.740199
H	-3.405396	1.009733	-1.718188
H	1.568437	-1.529706	1.536629
H	2.307080	-2.209135	-1.267399
H	2.843082	-3.022481	0.195950
H	-4.927818	3.920974	-0.885811
H	-4.764468	2.775281	-2.216551
H	-6.238445	2.816787	-1.247561
H	-4.637736	1.280058	1.834643
H	-4.860429	3.006754	1.562771
H	-6.153695	1.887809	1.186422
H	2.555978	2.183216	1.407635
H	1.379349	1.114196	2.196399
H	1.065249	1.744978	0.591801
H	5.044867	1.469109	1.165089
H	5.738888	0.692681	-0.240211
H	3.864294	4.069190	-1.929892

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	C10	1.340517
O1	C12	1.427169
O2	C10	1.203319
O3	C18	1.203899
C4	C5	1.498161
C4	C7	1.509342
C4	C6	1.518791
C4	C8	1.510526
C5	H23	1.084716
C5	C6	1.514684
C5	C9	1.476665
C6	H24	1.084601
C6	C10	1.477576
C7	H26	1.091525
C7	H27	1.086775
C7	H25	1.091853
C8	H28	1.088996
C8	H29	1.091299
C8	H30	1.091165
C9	C11	1.334782
C9	H31	1.086193
C11	C14	1.498588
C11	C13	1.499702
C12	C16	1.510315
C12	H32	1.093216
C12	C15	1.523268
C13	H35	1.092993
C13	H37	1.092896
C13	H36	1.089318
C14	H39	1.092914
C14	H40	1.092958
C14	H38	1.087688
C15	C18	1.517320
C15	H33	1.091994
C15	H34	1.090048
C16	C19	1.484081
C16	C17	1.338514
C17	C18	1.473496
C17	C20	1.499633
C19	H43	1.092244
C19	H41	1.087748
C19	H42	1.090713
C20	C21	1.457053
C20	H45	1.092843
C20	H44	1.094150
C21	C22	1.199879
C22	H46	1.063138

Total SCF energy

	Value	Units
Total Energy	-964.15054780	Eh
Nuclear Repulsion	1743.07018099	Eh
Electronic Energy	-2707.22072878	Eh
One Electron Energy	-4770.68597585	Eh
Two Electron Energy	2063.46524707	Eh
Potential Energy	-1923.96876868	Eh
Kinetic Energy	959.81822088	Eh
Virial Ratio	2.00451370
Dispersion correction	-0.020890642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.21674	30.70287	-1.51386
y	6.04194	-5.52191	0.52004
z	0.41656	-0.28120	0.13536
μ [Debye]			4.08316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1505478	Eh
Final Single Point Energy	-964.17143844
Nuclear Repulsion	1743.07018099	Eh
Dispersion correction	-0.020890642	Eh

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