Resmethrin_RR_CONF130_octanol

Title:	Resmethrin_RR_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405318
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_CONF130_octanol
O	1.694480	-1.888684	-0.590344
O	1.988788	-1.707600	1.618220
O	-2.540900	-2.500877	-0.607985
C	1.341866	1.211515	-0.194958
C	2.511547	0.850746	-1.066081
C	2.371636	0.195829	0.281596
C	1.343244	2.537748	0.524004
C	-0.040795	0.768599	-0.610455
C	3.640605	1.791869	-1.289896
C	2.006297	-1.216820	0.512251
C	3.709523	2.679373	-2.285735
C	4.892678	3.584296	-2.444901
C	2.633108	2.853359	-3.312373
C	1.043469	-3.167498	-0.456132
C	-0.407145	-2.957880	-0.207239
C	-1.055454	-2.630909	1.027590
C	-1.366081	-2.863782	-1.159177
C	-2.344301	-2.351066	0.723264
C	-3.460254	-1.781766	1.525288
C	-3.374268	-0.272315	1.512676
C	-2.713404	0.400026	2.536665
C	-3.874121	0.462349	0.440532
C	-2.551428	1.778212	2.491718
C	-3.712902	1.840605	0.392799
C	-3.048056	2.502655	1.416411
H	2.254380	0.226838	-1.917044
H	3.026792	0.569395	1.062487
H	0.993126	3.333035	-0.138389
H	2.331148	2.820724	0.886545
H	0.670271	2.508251	1.383902
H	-0.534498	1.576455	-1.154927
H	-0.659874	0.538177	0.259576
H	-0.036754	-0.101681	-1.263837
H	4.463875	1.747344	-0.582051
H	5.635767	3.433681	-1.661544
H	5.383787	3.426468	-3.408966
H	4.588824	4.634440	-2.423378
H	2.251348	3.877767	-3.300080
H	3.024799	2.685237	-4.319356
H	1.786921	2.183322	-3.167167
H	1.518740	-3.764528	0.322079
H	1.207291	-3.664412	-1.410936
H	-0.613487	-2.587189	2.009947
H	-1.355330	-3.024667	-2.226484
H	-3.382572	-2.151013	2.548587
H	-4.422433	-2.118338	1.132960
H	-2.315819	-0.160691	3.374886
H	-4.392307	-0.044592	-0.365279
H	-2.035317	2.285793	3.297033
H	-4.106376	2.398586	-0.447599
H	-2.921147	3.577036	1.378159

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	1.441247
O1	C10	1.328287
O2	C10	1.210099
O3	C18	1.354001
O3	C17	1.347484
C4	C6	1.522875
C4	C5	1.502386
C4	C7	1.508576
C4	C8	1.510154
C5	C9	1.486801
C5	H26	1.086064
C5	C6	1.504900
C6	C10	1.477245
C6	H27	1.085620
C7	H30	1.092331
C7	H29	1.089709
C7	H28	1.092625
C8	H33	1.088261
C8	H32	1.092386
C8	H31	1.092165
C9	C11	1.335705
C9	H34	1.086646
C11	C12	1.498024
C11	C13	1.497640
C12	H37	1.093432
C12	H36	1.093398
C12	H35	1.090190
C13	H39	1.093481
C13	H38	1.093299
C13	H40	1.089067
C14	H42	1.088766
C14	H41	1.089926
C14	C15	1.486664
C15	C16	1.432486
C15	C17	1.354474
C16	C18	1.353534
C16	H43	1.078087
C17	H44	1.079418
C18	C19	1.487513
C19	H46	1.092241
C19	C20	1.511951
C19	H45	1.090651
C20	C22	1.392507
C20	C21	1.391883
C21	C23	1.388399
C21	H47	1.084017
C22	C24	1.388474
C22	H48	1.083899
C23	H49	1.082839
C23	C25	1.388432
C24	H50	1.082790
C24	C25	1.388565
C25	H51	1.082527

Solvation input


CPCM Dielectric	-0.02496565Eh
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	-1079.74894769	Eh
Nuclear Repulsion	2211.03339700	Eh
Electronic Energy	-3290.78234469	Eh
One Electron Energy	-5861.30879519	Eh
Two Electron Energy	2570.52645050	Eh
Potential Energy	-2154.60721691	Eh
Kinetic Energy	1074.85826922	Eh
Virial Ratio	2.00455007
Dispersion correction	-0.028448927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.52294	-11.95419	-0.43125
y	22.51044	-21.88255	0.62790
z	-9.55639	8.45471	-1.10168
μ [Debye]			3.40443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74894769	Eh
Final Single Point Energy	-1079.77739662
CPCM Dielectric	-0.02496565	Eh
Nuclear Repulsion	2211.033397	Eh
Dispersion correction	-0.028448927	Eh

Report data

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