Resmethrin_RS_CONF35_octanol

Title:	Resmethrin_RS_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404836
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_RS_CONF35_octanol
O	2.399086	2.165786	-0.228096
O	1.685389	0.690045	1.285400
O	-1.687038	1.777043	-1.325572
C	4.090862	-1.070213	0.465084
C	3.058593	-1.347953	-0.572299
C	3.441276	0.102916	-0.239539
C	3.833382	-1.363160	1.922943
C	5.530289	-1.312169	0.072103
C	1.713789	-1.884327	-0.252952
C	2.428063	0.973322	0.376585
C	0.667831	-1.836643	-1.082478
C	-0.656450	-2.424397	-0.705364
C	0.718147	-1.196379	-2.436513
C	1.384807	3.083716	0.190894
C	0.017936	2.615339	-0.179412
C	-1.126344	2.533035	0.674301
C	-0.388523	2.146612	-1.382429
C	-2.133564	2.022273	-0.072567
C	-3.536436	1.652641	0.246790
C	-3.713254	0.162792	0.428182
C	-3.237095	-0.462387	1.578917
C	-4.336100	-0.610215	-0.545320
C	-3.393203	-1.828321	1.758367
C	-4.490430	-1.980564	-0.370334
C	-4.022075	-2.592909	0.782828
H	3.448999	-1.652382	-1.539366
H	4.052947	0.597795	-0.985068
H	4.427054	-0.700346	2.555533
H	2.795559	-1.259661	2.224536
H	4.140844	-2.387032	2.146253
H	6.207812	-0.695288	0.666126
H	5.802649	-2.356901	0.236444
H	5.710880	-1.085617	-0.979689
H	1.584353	-2.369067	0.709711
H	-1.423604	-1.645990	-0.670505
H	-0.628052	-2.916618	0.266494
H	-0.992859	-3.155201	-1.446174
H	1.580710	-0.545638	-2.574075
H	-0.182164	-0.605377	-2.618365
H	0.747857	-1.956150	-3.223591
H	1.639062	4.015621	-0.313569
H	1.447530	3.266065	1.265612
H	-1.181534	2.813392	1.714884
H	0.112104	2.021112	-2.329860
H	-4.207667	2.013747	-0.536684
H	-3.817206	2.172655	1.164483
H	-2.742540	0.126842	2.343183
H	-4.710930	-0.138241	-1.446149
H	-3.022861	-2.298089	2.660912
H	-4.980501	-2.568402	-1.136346
H	-4.144828	-3.659423	0.922612

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	1.337329
O1	C14	1.430703
O2	C10	1.207375
O3	C17	1.351279
O3	C18	1.352607
C4	C6	1.514822
C4	C8	1.511597
C4	C7	1.509128
C4	C5	1.489591
C5	C9	1.482625
C5	H26	1.086422
C5	C6	1.536944
C6	C10	1.470991
C6	H27	1.083910
C7	H30	1.092115
C7	H29	1.085701
C7	H28	1.091760
C8	H33	1.090965
C8	H32	1.092086
C8	H31	1.091990
C9	C11	1.335820
C9	H34	1.085563
C11	C13	1.498626
C11	C12	1.497127
C12	H37	1.093638
C12	H35	1.093461
C12	H36	1.089769
C13	H40	1.094361
C13	H38	1.089221
C13	H39	1.092206
C14	H41	1.089759
C14	H42	1.091881
C14	C15	1.491590
C15	C17	1.353574
C15	C16	1.430027
C16	H43	1.079101
C16	C18	1.353950
C17	H44	1.078890
C18	C19	1.485485
C19	H46	1.091516
C19	C20	1.511231
C19	H45	1.093060
C20	C21	1.393473
C20	C22	1.390390
C21	H47	1.084379
C21	C23	1.386488
C22	C24	1.390070
C22	H48	1.083859
C23	H49	1.082785
C23	C25	1.389875
C24	C25	1.387121
C24	H50	1.082819
C25	H51	1.082617

Solvation input


CPCM Dielectric	-0.02725382Eh
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	-1079.74908568	Eh
Nuclear Repulsion	2236.77568202	Eh
Electronic Energy	-3316.52476770	Eh
One Electron Energy	-5913.86557903	Eh
Two Electron Energy	2597.34081133	Eh
Potential Energy	-2154.62104208	Eh
Kinetic Energy	1074.87195639	Eh
Virial Ratio	2.00453740
Dispersion correction	-0.028287544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.95734	-10.63088	0.32646
y	-14.23269	14.53297	0.30029
z	-1.06299	0.47622	-0.58677
μ [Debye]			1.86964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74908568	Eh
Final Single Point Energy	-1079.77737323
CPCM Dielectric	-0.02725382	Eh
Nuclear Repulsion	2236.77568202	Eh
Dispersion correction	-0.028287544	Eh

Report data

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