Allethrin_RS_CONF233_water

Title:	Allethrin_RS_CONF233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453836
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF233_water
O	0.027594	1.038134	0.762065
O	1.139744	2.453397	-0.555047
O	-2.833174	-1.041764	-1.851251
C	3.736354	1.123866	0.482192
C	2.998374	-0.150499	0.198549
C	2.319888	0.992695	0.960737
C	4.140169	2.057300	-0.634269
C	4.772828	1.059439	1.580917
C	2.516418	-0.513559	-1.158417
C	1.146117	1.599995	0.300341
C	1.570558	-1.425447	-1.407921
C	-1.220150	1.428239	0.168164
C	0.854812	-2.194687	-0.340851
C	1.149249	-1.747032	-2.809178
C	-1.421128	0.829873	-1.218380
C	-2.285047	0.794021	1.026938
C	-2.978110	-0.138525	0.355801
C	-2.466229	-0.238254	-1.016037
C	-2.431672	1.201279	2.443743
C	-4.038822	-1.061653	0.860725
C	-3.408912	-2.345541	1.319879
C	-3.538265	-3.513827	0.703927
H	3.255530	-0.991226	0.835616
H	2.172699	0.812885	2.020865
H	4.203314	3.084196	-0.271045
H	5.132551	1.777826	-0.992926
H	3.472261	2.051181	-1.490715
H	5.730577	0.715497	1.186297
H	4.930691	2.043555	2.026303
H	4.477045	0.377371	2.379203
H	2.972791	-0.006630	-2.003163
H	-1.304739	2.517402	0.176662
H	1.060846	-3.263535	-0.438623
H	-0.227703	-2.084242	-0.444714
H	1.125822	-1.893466	0.668861
H	1.679938	-1.145316	-3.546797
H	0.076631	-1.580086	-2.941101
H	1.326728	-2.800468	-3.040734
H	-0.513154	0.414859	-1.657635
H	-1.803894	1.574676	-1.919290
H	-3.317656	0.774206	2.909115
H	-1.562821	0.885759	3.025690
H	-2.483892	2.288624	2.525358
H	-4.767641	-1.260479	0.072429
H	-4.577040	-0.596861	1.689558
H	-2.784897	-2.270188	2.205709
H	-3.045015	-4.403379	1.074145
H	-4.145411	-3.627241	-0.186620

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	1.435885
O1	C10	1.334155
O2	C10	1.208315
O3	C18	1.215672
C4	C8	1.511829
C4	C6	1.500862
C4	C7	1.510249
C4	C5	1.499691
C5	C9	1.485076
C5	H23	1.085728
C5	C6	1.532373
C6	C10	1.477388
C6	H24	1.085296
C7	H25	1.091070
C7	H26	1.091587
C7	H27	1.086112
C8	H28	1.091469
C8	H29	1.091684
C8	H30	1.090855
C9	C11	1.337327
C9	H31	1.085748
C11	C13	1.497552
C11	C14	1.498145
C12	H32	1.092476
C12	C15	1.523463
C12	C16	1.507890
C13	H35	1.087979
C13	H33	1.092907
C13	H34	1.093080
C14	H38	1.093089
C14	H36	1.089851
C14	H37	1.093519
C15	H40	1.092024
C15	H39	1.090687
C15	C18	1.508003
C16	C17	1.341791
C16	C19	1.481450
C17	C18	1.467620
C17	C20	1.494063
C19	H42	1.092299
C19	H43	1.091653
C19	H41	1.088086
C20	C21	1.501991
C20	H45	1.092096
C20	H44	1.091842
C21	C22	1.327035
C21	H46	1.086171
C22	H47	1.082432
C22	H48	1.083773

Solvation input


CPCM Dielectric	-0.03681336Eh
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	-965.41318214	Eh
Nuclear Repulsion	1902.69707044	Eh
Electronic Energy	-2868.11025258	Eh
One Electron Energy	-5092.21010363	Eh
Two Electron Energy	2224.09985105	Eh
Potential Energy	-1926.41932499	Eh
Kinetic Energy	961.00614284	Eh
Virial Ratio	2.00458586
Dispersion correction	-0.027130556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.24980	-9.96027	0.28953
y	-6.61329	7.01826	0.40497
z	3.64706	-1.28874	2.35831
μ [Debye]			6.12645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41318214	Eh
Final Single Point Energy	-965.4403127
CPCM Dielectric	-0.03681336	Eh
Nuclear Repulsion	1902.69707044	Eh
Dispersion correction	-0.027130556	Eh

Report data

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