Resmethrin_RR_CONF647_octanol

Title:	Resmethrin_RR_CONF647_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416143
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_CONF647_octanol
O	1.649413	-1.704509	0.088283
O	1.845448	0.263835	1.130275
O	-1.997583	-0.172066	-1.287219
C	4.776062	0.138699	-0.026298
C	3.928422	1.021772	-0.873669
C	3.440024	-0.381163	-0.536261
C	5.989969	-0.528283	-0.627374
C	4.959923	0.487014	1.430516
C	4.256053	1.377681	-2.275668
C	2.255455	-0.536362	0.323386
C	3.391805	1.916993	-3.140668
C	3.807603	2.289138	-4.530772
C	1.957550	2.196172	-2.810974
C	0.434009	-1.977830	0.779861
C	-0.721588	-1.286449	0.143255
C	-2.043100	-1.173624	0.683439
C	-0.756568	-0.662349	-1.055839
C	-2.773744	-0.487535	-0.228654
C	-4.198977	-0.060236	-0.288238
C	-4.866974	-0.119809	1.058632
C	-5.802563	-1.105185	1.353157
C	-4.551131	0.819372	2.038656
C	-6.415360	-1.151969	2.600047
C	-5.159302	0.775186	3.283681
C	-6.095471	-0.212065	3.568237
H	3.404526	1.793947	-0.316997
H	3.514539	-1.114707	-1.331150
H	5.832032	-0.849651	-1.656863
H	6.263524	-1.412767	-0.048703
H	6.846919	0.148725	-0.616433
H	5.084458	-0.411966	2.037819
H	4.133048	1.060242	1.843328
H	5.863664	1.088386	1.549569
H	5.274324	1.200179	-2.609510
H	4.856474	2.062340	-4.722398
H	3.206492	1.760516	-5.275497
H	3.655060	3.356146	-4.714428
H	1.666092	1.862504	-1.815982
H	1.744895	3.266684	-2.879593
H	1.296584	1.708534	-3.532538
H	0.512784	-1.715913	1.837303
H	0.313038	-3.060784	0.725171
H	-2.389932	-1.553896	1.631567
H	-0.018891	-0.482172	-1.822387
H	-4.743035	-0.688940	-1.000052
H	-4.249890	0.958906	-0.683103
H	-6.059624	-1.841662	0.600703
H	-3.822799	1.593027	1.823893
H	-7.145408	-1.922982	2.811661
H	-4.904991	1.514198	4.032964
H	-6.573638	-0.244882	4.538947

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	1.336835
O1	C14	1.424848
O2	C10	1.208094
O3	C18	1.350002
O3	C17	1.354265
C4	C8	1.509117
C4	C6	1.521616
C4	C5	1.488741
C4	C7	1.509877
C5	C6	1.523353
C5	C9	1.483110
C5	H26	1.086556
C6	H27	1.084199
C6	C10	1.471830
C7	H29	1.091790
C7	H28	1.089986
C7	H30	1.092164
C8	H32	1.087532
C8	H31	1.092012
C8	H33	1.092048
C9	H34	1.086201
C9	C11	1.336416
C11	C13	1.497907
C11	C12	1.497922
C12	H37	1.093391
C12	H35	1.090086
C12	H36	1.093339
C13	H38	1.089170
C13	H39	1.093584
C13	H40	1.093308
C14	H41	1.092241
C14	C15	1.489523
C14	H42	1.091061
C15	C17	1.352239
C15	C16	1.432104
C16	C18	1.355165
C16	H43	1.078817
C17	H44	1.078993
C18	C19	1.489102
C19	H46	1.094148
C19	C20	1.504602
C19	H45	1.094508
C20	C22	1.393652
C20	C21	1.390337
C21	C23	1.390124
C21	H47	1.083820
C22	H48	1.084035
C22	C24	1.386330
C23	H49	1.082687
C23	C25	1.386773
C24	H50	1.082699
C24	C25	1.389982
C25	H51	1.082589

Solvation input


CPCM Dielectric	-0.02504303Eh
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	-1079.75250875	Eh
Nuclear Repulsion	2068.52687359	Eh
Electronic Energy	-3148.27938234	Eh
One Electron Energy	-5576.17591338	Eh
Two Electron Energy	2427.89653104	Eh
Potential Energy	-2154.60033101	Eh
Kinetic Energy	1074.84782226	Eh
Virial Ratio	2.00456315
Dispersion correction	-0.023002795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.31334	-22.19536	0.11798
y	7.66500	-8.27212	-0.60712
z	-8.97634	8.42646	-0.54987
μ [Debye]			2.10352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75250875	Eh
Final Single Point Energy	-1079.77551155
CPCM Dielectric	-0.02504303	Eh
Nuclear Repulsion	2068.52687359	Eh
Dispersion correction	-0.023002795	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License