Resmethrin_RR_CONF486_octanol

Title:	Resmethrin_RR_CONF486_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405219
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_CONF486_octanol
O	1.292768	-1.532294	-0.812748
O	2.160354	-0.755430	1.096144
O	-2.301858	0.240345	0.441027
C	4.584229	-0.304316	-0.928339
C	3.993266	0.996452	-0.468685
C	3.082496	-0.079635	-1.008580
C	5.316309	-0.358044	-2.246394
C	5.157539	-1.240751	0.106312
C	4.155173	2.250954	-1.236370
C	2.157102	-0.796318	-0.110377
C	4.770903	3.359882	-0.813689
C	4.859190	4.572007	-1.691230
C	5.426287	3.508753	0.524886
C	0.310674	-2.275811	-0.093285
C	-0.830922	-1.415664	0.324135
C	-1.812085	-1.728344	1.318781
C	-1.183692	-0.209117	-0.175501
C	-2.678777	-0.687334	1.344646
C	-3.917554	-0.421126	2.121158
C	-5.149730	-0.491599	1.250805
C	-5.821598	-1.698685	1.078546
C	-5.610968	0.635074	0.575720
C	-6.933837	-1.779114	0.252341
C	-6.721622	0.557076	-0.253813
C	-7.386836	-0.650300	-0.418139
H	3.962248	1.106938	0.610459
H	2.705408	0.068906	-2.015335
H	5.345650	-1.380736	-2.627611
H	6.348584	-0.022349	-2.123938
H	4.856374	0.265412	-3.012524
H	5.040231	-2.282989	-0.199015
H	4.704830	-1.125352	1.089357
H	6.227417	-1.052891	0.218909
H	3.731980	2.258607	-2.237168
H	4.373106	4.420117	-2.655352
H	4.394126	5.438440	-1.212772
H	5.900968	4.846768	-1.878954
H	6.495564	3.704815	0.405631
H	5.016556	4.366582	1.064964
H	5.324830	2.633924	1.164506
H	0.752520	-2.783718	0.766518
H	-0.021923	-3.048056	-0.788611
H	-1.861417	-2.613770	1.933738
H	-0.758554	0.436955	-0.927669
H	-3.853679	0.559314	2.601256
H	-3.979814	-1.161280	2.919932
H	-5.472706	-2.584275	1.597666
H	-5.102884	1.583950	0.702835
H	-7.448506	-2.724404	0.133761
H	-7.069138	1.442677	-0.771036
H	-8.254943	-0.711483	-1.061987

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	1.334938
O1	C14	1.426518
O2	C10	1.207218
O3	C17	1.353668
O3	C18	1.348771
C4	C5	1.500839
C4	C8	1.508674
C4	C7	1.508674
C4	C6	1.520566
C5	H26	1.085229
C5	C9	1.479638
C5	C6	1.509620
C6	C10	1.475384
C6	H27	1.085272
C7	H29	1.092373
C7	H28	1.091827
C7	H30	1.089584
C8	H31	1.092358
C8	H33	1.092066
C8	H32	1.088412
C9	C11	1.336976
C9	H34	1.086622
C11	C13	1.497823
C11	C12	1.499040
C12	H36	1.093578
C12	H37	1.093634
C12	H35	1.090357
C13	H40	1.088454
C13	H38	1.093625
C13	H39	1.093359
C14	H41	1.091998
C14	H42	1.091083
C14	C15	1.489071
C15	C16	1.431702
C15	C17	1.352715
C16	H43	1.079159
C16	C18	1.354816
C17	H44	1.078846
C18	C19	1.486071
C19	H45	1.093543
C19	C20	1.510211
C19	H46	1.090754
C20	C22	1.392075
C20	C21	1.392170
C21	H47	1.084196
C21	C23	1.387861
C22	H48	1.083823
C22	C24	1.388438
C23	H49	1.082829
C23	C25	1.388875
C24	H50	1.082856
C24	C25	1.388261
C25	H51	1.082540

Solvation input


CPCM Dielectric	-0.02739655Eh
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	-1079.75387701	Eh
Nuclear Repulsion	2024.45113648	Eh
Electronic Energy	-3104.20501348	Eh
One Electron Energy	-5488.20801154	Eh
Two Electron Energy	2384.00299806	Eh
Potential Energy	-2154.60850107	Eh
Kinetic Energy	1074.85462406	Eh
Virial Ratio	2.00455806
Dispersion correction	-0.021735880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.49542	-29.21504	0.28038
y	10.89734	-11.19367	-0.29633
z	-5.80579	5.16661	-0.63918
μ [Debye]			1.92738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75387701	Eh
Final Single Point Energy	-1079.77561289
CPCM Dielectric	-0.02739655	Eh
Nuclear Repulsion	2024.45113648	Eh
Dispersion correction	-0.021735880	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License