Resmethrin_RS_CONF23_octanol

Title:	Resmethrin_RS_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463376
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF23_octanol
O	1.657010	1.231057	-1.493144
O	2.800579	1.539340	0.400843
O	-1.384781	1.710065	1.602773
C	4.404939	-1.000721	-0.331692
C	3.140724	-1.508643	0.268575
C	3.090721	-0.471922	-0.867782
C	5.349815	-0.132342	0.462838
C	5.129501	-1.929842	-1.279264
C	2.702337	-1.164709	1.640930
C	2.542407	0.859118	-0.563920
C	1.430569	-1.230837	2.042956
C	1.027813	-0.886164	3.442274
C	0.323475	-1.625228	1.104972
C	0.853070	2.389963	-1.215273
C	-0.240246	2.047243	-0.265803
C	-1.467591	1.376316	-0.581334
C	-0.249223	2.214690	1.077222
C	-2.123271	1.197157	0.589278
C	-3.430576	0.586494	0.955540
C	-4.044373	-0.157976	-0.198764
C	-3.520640	-1.384402	-0.604350
C	-5.133596	0.364625	-0.887169
C	-4.076294	-2.072538	-1.672400
C	-5.694630	-0.323311	-1.956525
C	-5.167137	-1.543616	-2.352197
H	2.822470	-2.490465	-0.074542
H	2.788719	-0.865778	-1.831364
H	5.915829	0.524330	-0.200924
H	4.865059	0.492676	1.206984
H	6.070604	-0.766339	0.984267
H	5.737100	-1.367969	-1.991761
H	5.797013	-2.595877	-0.728279
H	4.439072	-2.552637	-1.849954
H	3.461019	-0.858001	2.354261
H	1.877136	-0.582967	4.054689
H	0.540673	-1.732909	3.933727
H	0.299734	-0.069940	3.444521
H	0.231704	-0.924956	0.271144
H	-0.640646	-1.659004	1.612769
H	0.493039	-2.610871	0.664512
H	0.448357	2.682946	-2.182797
H	1.467363	3.212274	-0.847077
H	-1.803896	1.072872	-1.560618
H	0.448601	2.658562	1.770054
H	-4.117959	1.363978	1.303459
H	-3.286769	-0.091731	1.802717
H	-2.670891	-1.805287	-0.077893
H	-5.552018	1.317201	-0.583535
H	-3.659349	-3.025419	-1.973394
H	-6.545729	0.095918	-2.478343
H	-5.603078	-2.082336	-3.183951

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	1.336310
O1	C14	1.437566
O2	C10	1.208355
O3	C18	1.354848
O3	C17	1.349201
C4	C5	1.488807
C4	C8	1.512002
C4	C6	1.514658
C4	C7	1.509354
C5	C9	1.481159
C5	H26	1.087653
C5	C6	1.539025
C6	H27	1.083890
C6	C10	1.471274
C7	H29	1.085997
C7	H30	1.092418
C7	H28	1.091865
C8	H31	1.092030
C8	H32	1.092135
C8	H33	1.090987
C9	C11	1.335437
C9	H34	1.085592
C11	C12	1.496363
C11	C13	1.503667
C12	H36	1.093530
C12	H35	1.090106
C12	H37	1.093767
C13	H39	1.090196
C13	H38	1.092736
C13	H40	1.092817
C14	H42	1.090468
C14	C15	1.488049
C14	H41	1.088914
C15	C17	1.353453
C15	C16	1.433903
C16	H43	1.078970
C16	C18	1.353642
C17	H44	1.078887
C18	C19	1.488658
C19	H45	1.094543
C19	C20	1.504460
C19	H46	1.094705
C20	C21	1.393886
C20	C22	1.390475
C21	C23	1.386728
C21	H47	1.084608
C22	H48	1.083823
C22	C24	1.389798
C23	H49	1.082785
C23	C25	1.389900
C24	C25	1.387065
C24	H50	1.082782
C25	H51	1.082626

Solvation input


CPCM Dielectric	-0.02405039Eh
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	-1079.74918832	Eh
Nuclear Repulsion	2197.85412276	Eh
Electronic Energy	-3277.60331108	Eh
One Electron Energy	-5835.08216478	Eh
Two Electron Energy	2557.47885370	Eh
Potential Energy	-2154.60026437	Eh
Kinetic Energy	1074.85107604	Eh
Virial Ratio	2.00455701
Dispersion correction	-0.027789605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.92646	-13.58030	-0.65384
y	-12.25396	11.54688	-0.70708
z	3.77348	-4.47252	-0.69905
μ [Debye]			3.02478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74918832	Eh
Final Single Point Energy	-1079.77697793
CPCM Dielectric	-0.02405039	Eh
Nuclear Repulsion	2197.85412276	Eh
Dispersion correction	-0.027789605	Eh

Report data

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