Resmethrin_RR_CONF249_octanol

Title:	Resmethrin_RR_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445392
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF249_octanol
O	1.615320	-1.895365	0.434123
O	1.423021	-1.365105	-1.728629
O	-2.686612	-2.202585	-0.338993
C	2.035400	1.500810	-0.561322
C	3.233652	0.957366	-1.281961
C	2.559853	0.112006	-0.227882
C	2.241321	2.552268	0.501466
C	0.745460	1.674832	-1.323864
C	4.602953	1.466267	-1.029436
C	1.814971	-1.100953	-0.615714
C	5.324784	2.210804	-1.872085
C	6.708249	2.663565	-1.515826
C	4.842497	2.663645	-3.215782
C	0.822385	-3.077852	0.235059
C	-0.628606	-2.755509	0.274456
C	-1.438464	-2.589785	1.444189
C	-1.446724	-2.502406	-0.774487
C	-2.676994	-2.255651	1.014022
C	-3.934648	-1.912388	1.723576
C	-4.251933	-0.437130	1.641716
C	-3.462264	0.486080	2.324158
C	-5.319623	0.026501	0.882161
C	-3.739646	1.842713	2.255167
C	-5.599294	1.386185	0.809092
C	-4.811213	2.297623	1.495732
H	3.029460	0.644208	-2.301391
H	3.066842	0.040513	0.728710
H	1.393240	2.576091	1.188725
H	2.326758	3.541934	0.047227
H	3.140400	2.383296	1.093329
H	-0.120160	1.539008	-0.671562
H	0.644006	0.990155	-2.163081
H	0.693770	2.688948	-1.726012
H	5.044910	1.207985	-0.071040
H	6.782138	3.754250	-1.536667
H	7.011970	2.324699	-0.525227
H	7.441833	2.292505	-2.236906
H	5.504013	2.305277	-4.008926
H	3.831557	2.334794	-3.449775
H	4.855774	3.755167	-3.276825
H	1.093791	-3.733814	1.060619
H	1.100530	-3.576328	-0.693851
H	-1.131191	-2.709353	2.471749
H	-1.295481	-2.508673	-1.842540
H	-3.819217	-2.211408	2.767185
H	-4.767772	-2.494473	1.320876
H	-2.622418	0.139200	2.915885
H	-5.941405	-0.679502	0.344103
H	-3.120627	2.546789	2.796925
H	-6.436517	1.731208	0.215552
H	-5.031146	3.356299	1.443695

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	C14	1.437584
O1	C10	1.331581
O2	C10	1.209124
O3	C17	1.347913
O3	C18	1.354089
C4	C6	1.521516
C4	C5	1.500153
C4	C7	1.509134
C4	C8	1.508542
C5	H26	1.085818
C5	C9	1.482476
C5	C6	1.509875
C6	H27	1.084996
C6	C10	1.475308
C7	H29	1.092278
C7	H28	1.091849
C7	H30	1.089585
C8	H32	1.087824
C8	H33	1.092166
C8	H31	1.092357
C9	C11	1.336201
C9	H34	1.086535
C11	C12	1.498629
C11	C13	1.497727
C12	H36	1.090121
C12	H35	1.093384
C12	H37	1.093521
C13	H38	1.093210
C13	H40	1.093308
C13	H39	1.088529
C14	H41	1.088805
C14	H42	1.090283
C14	C15	1.486887
C15	C17	1.354127
C15	C16	1.432344
C16	H43	1.079163
C16	C18	1.353014
C17	H44	1.078727
C18	C19	1.484247
C19	H46	1.093200
C19	H45	1.091722
C19	C20	1.511210
C20	C22	1.389906
C20	C21	1.393421
C21	H47	1.084347
C21	C23	1.386418
C22	C24	1.390070
C22	H48	1.083771
C23	C25	1.389943
C23	H49	1.082778
C24	H50	1.082716
C24	C25	1.386818
C25	H51	1.082531

Solvation input


CPCM Dielectric	-0.02496885Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75455315	Eh
Nuclear Repulsion	2089.85475136	Eh
Electronic Energy	-3169.60930452	Eh
One Electron Energy	-5619.13117286	Eh
Two Electron Energy	2449.52186835	Eh
Potential Energy	-2154.62205639	Eh
Kinetic Energy	1074.86750324	Eh
Virial Ratio	2.00454665
Dispersion correction	-0.022698768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.28397	-21.06991	0.21405
y	20.95794	-20.61347	0.34447
z	-5.31675	6.33947	1.02273
μ [Debye]			2.79649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75455315	Eh
Final Single Point Energy	-1079.77725192
CPCM Dielectric	-0.02496885	Eh
Nuclear Repulsion	2089.85475136	Eh
Dispersion correction	-0.022698768	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License