Resmethrin_RR_CONF24_octanol

Title:	Resmethrin_RR_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409430
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_CONF24_octanol
O	1.852872	-2.157478	-0.871721
O	2.188879	-1.661919	1.283220
O	-2.492586	-2.289448	-0.814008
C	4.080271	0.585445	0.159994
C	2.718402	1.137460	0.390331
C	2.879680	-0.136587	-0.428116
C	4.970704	1.255619	-0.859144
C	4.844107	-0.005921	1.318677
C	2.194240	2.362465	-0.262230
C	2.298416	-1.376180	0.112376
C	0.927547	2.475358	-0.671397
C	0.402762	3.731036	-1.293033
C	-0.045506	1.335915	-0.537788
C	1.014060	-3.274756	-0.532338
C	-0.390896	-2.822751	-0.342991
C	-0.989824	-2.211576	0.807976
C	-1.357285	-2.835067	-1.291420
C	-2.263345	-1.906552	0.464911
C	-3.367042	-1.217648	1.185957
C	-3.468079	0.244549	0.815143
C	-3.995698	0.636785	-0.413632
C	-3.005129	1.225073	1.687278
C	-4.053858	1.978645	-0.762209
C	-3.064701	2.569076	1.342432
C	-3.587642	2.950105	0.114855
H	2.324167	0.948167	1.387292
H	2.763937	-0.022646	-1.499888
H	5.512253	2.090164	-0.408466
H	4.411662	1.643967	-1.711032
H	5.711909	0.552703	-1.244492
H	5.500710	-0.812244	0.985152
H	4.199492	-0.399978	2.101087
H	5.474934	0.761995	1.771684
H	2.871153	3.204474	-0.377605
H	0.001085	3.536680	-2.291249
H	-0.423880	4.139877	-0.705224
H	1.168729	4.501962	-1.380135
H	0.206239	0.514426	-1.214091
H	-0.054764	0.921943	0.471947
H	-1.062164	1.646771	-0.778365
H	1.398758	-3.798479	0.343033
H	1.086814	-3.948425	-1.384898
H	-0.531746	-2.026057	1.766116
H	-1.379000	-3.197771	-2.307871
H	-3.181571	-1.312080	2.256506
H	-4.315074	-1.724188	0.984775
H	-4.370840	-0.109634	-1.103978
H	-2.591132	0.935787	2.646295
H	-4.468014	2.266878	-1.720265
H	-2.699616	3.318273	2.033627
H	-3.634901	3.997053	-0.156743

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	1.333185
O1	C14	1.437740
O2	C10	1.210174
O3	C18	1.354546
O3	C17	1.347045
C4	C5	1.487435
C4	C7	1.510181
C4	C8	1.508544
C4	C6	1.519415
C5	C9	1.483651
C5	H26	1.088662
C5	C6	1.522847
C6	C10	1.471934
C6	H27	1.084008
C7	H30	1.091773
C7	H29	1.090438
C7	H28	1.092177
C8	H32	1.087646
C8	H31	1.092027
C8	H33	1.092178
C9	H34	1.086509
C9	C11	1.335917
C11	C12	1.496181
C11	C13	1.504332
C12	H35	1.093414
C12	H37	1.090238
C12	H36	1.093621
C13	H40	1.090001
C13	H39	1.091340
C13	H38	1.093437
C14	H42	1.089028
C14	H41	1.090208
C14	C15	1.487973
C15	C16	1.434216
C15	C17	1.354096
C16	H43	1.078093
C16	C18	1.353731
C17	H44	1.079444
C18	C19	1.487496
C19	H45	1.090593
C19	C20	1.511864
C19	H46	1.093536
C20	C21	1.393599
C20	C22	1.391535
C21	C23	1.387615
C21	H47	1.083721
C22	C24	1.388817
C22	H48	1.083879
C23	C25	1.389364
C23	H49	1.082809
C24	C25	1.387658
C24	H50	1.082744
C25	H51	1.082635

Solvation input


CPCM Dielectric	-0.02276434Eh
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	-1079.75055268	Eh
Nuclear Repulsion	2218.67759307	Eh
Electronic Energy	-3298.42814575	Eh
One Electron Energy	-5876.80903981	Eh
Two Electron Energy	2578.38089406	Eh
Potential Energy	-2154.61079124	Eh
Kinetic Energy	1074.86023856	Eh
Virial Ratio	2.00454972
Dispersion correction	-0.028500174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.10506	-13.37113	-0.26606
y	16.41217	-16.11220	0.29996
z	-1.74303	1.01354	-0.72948
μ [Debye]			2.11583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75055268	Eh
Final Single Point Energy	-1079.77905286
CPCM Dielectric	-0.02276434	Eh
Nuclear Repulsion	2218.67759307	Eh
Dispersion correction	-0.028500174	Eh

Report data

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