Resmethrin_RR_CONF1079_octanol

Title:	Resmethrin_RR_CONF1079_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416293
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_CONF1079_octanol
O	1.183906	0.399190	0.033662
O	2.748763	1.746524	0.879454
O	-3.204402	0.227309	-0.323128
C	4.695039	-0.525017	-0.111514
C	4.685356	0.603384	-1.082679
C	3.363912	-0.005924	-0.634253
C	5.071879	-1.906504	-0.590271
C	5.123760	-0.258681	1.310567
C	5.128826	0.470448	-2.492410
C	2.443677	0.808966	0.177885
C	4.823059	1.333375	-3.465076
C	5.340857	1.156069	-4.859587
C	3.956876	2.536361	-3.253797
C	0.170590	1.138584	0.731611
C	-1.138950	0.512232	0.429774
C	-1.615701	-0.773009	0.847836
C	-2.150021	1.065320	-0.278089
C	-2.873995	-0.891906	0.363777
C	-3.920632	-1.938234	0.498741
C	-5.066058	-1.460361	1.359387
C	-6.163529	-0.820348	0.791612
C	-5.015940	-1.607561	2.742952
C	-7.190700	-0.336140	1.590787
C	-6.042235	-1.127329	3.543881
C	-7.132411	-0.486870	2.969371
H	4.874323	1.574798	-0.633010
H	2.872262	-0.657696	-1.347514
H	4.670302	-2.665828	0.083435
H	6.157373	-2.025685	-0.609380
H	4.694873	-2.125185	-1.589370
H	4.622870	-0.934215	2.007118
H	4.929862	0.761723	1.633324
H	6.198189	-0.430097	1.405020
H	5.762967	-0.377203	-2.735645
H	5.991342	0.286160	-4.950684
H	4.519128	1.039187	-5.571288
H	5.905704	2.034128	-5.184362
H	4.529315	3.457101	-3.395201
H	3.148895	2.563401	-3.989301
H	3.504434	2.576439	-2.264352
H	0.177944	2.182540	0.410147
H	0.372395	1.115624	1.805012
H	-1.088374	-1.503635	1.441444
H	-2.253812	2.012658	-0.784762
H	-3.457084	-2.821220	0.940552
H	-4.289759	-2.232405	-0.487608
H	-6.219680	-0.702500	-0.284249
H	-4.165640	-2.102842	3.197813
H	-8.038385	0.159806	1.134976
H	-5.990518	-1.252899	4.618069
H	-7.932875	-0.109322	3.592801

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	1.332569
O1	C14	1.435495
O2	C10	1.210079
O3	C17	1.347594
O3	C18	1.354123
C4	C7	1.509875
C4	C8	1.508990
C4	C6	1.521385
C4	C5	1.488806
C5	C9	1.483806
C5	H26	1.086994
C5	C6	1.522681
C6	C10	1.473243
C6	H27	1.084098
C7	H28	1.091658
C7	H30	1.090025
C7	H29	1.092184
C8	H33	1.092109
C8	H31	1.091980
C8	H32	1.087655
C9	C11	1.335745
C9	H34	1.086191
C11	C13	1.497360
C11	C12	1.498070
C12	H37	1.093398
C12	H36	1.093352
C12	H35	1.090033
C13	H40	1.088720
C13	H39	1.092946
C13	H38	1.093363
C14	H42	1.092448
C14	C15	1.482672
C14	H41	1.092354
C15	C17	1.352494
C15	C16	1.433148
C16	C18	1.353423
C16	H43	1.079008
C17	H44	1.079324
C18	C19	1.486091
C19	C20	1.510323
C19	H45	1.090751
C19	H46	1.093470
C20	C22	1.392276
C20	C21	1.391556
C21	H47	1.083752
C21	C23	1.388603
C22	H48	1.084072
C22	C24	1.387585
C23	C25	1.388024
C23	H49	1.082726
C24	H50	1.082738
C24	C25	1.388788
C25	H51	1.082566

Solvation input


CPCM Dielectric	-0.02569182Eh
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	-1079.75468103	Eh
Nuclear Repulsion	2006.70666079	Eh
Electronic Energy	-3086.46134182	Eh
One Electron Energy	-5452.39013713	Eh
Two Electron Energy	2365.92879531	Eh
Potential Energy	-2154.61780217	Eh
Kinetic Energy	1074.86312113	Eh
Virial Ratio	2.00455087
Dispersion correction	-0.021460748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.73605	-27.90113	-0.16508
y	-0.68001	-0.14009	-0.82010
z	-11.18631	10.62930	-0.55701
μ [Debye]			2.55456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75468103	Eh
Final Single Point Energy	-1079.77614178
CPCM Dielectric	-0.02569182	Eh
Nuclear Repulsion	2006.70666079	Eh
Dispersion correction	-0.021460748	Eh

Report data

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