Resmethrin_RS_CONF71_octanol

Title:	Resmethrin_RS_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408951
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_CONF71_octanol
O	2.121998	2.027992	-0.005274
O	2.194095	0.361199	1.479976
O	-2.134122	1.487385	-1.174921
C	4.911940	-0.424433	0.239591
C	3.904023	-0.991945	-0.697962
C	3.817944	0.485603	-0.279161
C	4.967224	-0.862318	1.682532
C	6.281761	-0.130215	-0.328499
C	2.868626	-1.968618	-0.287550
C	2.656620	0.919893	0.513359
C	1.737541	-2.163256	-0.971155
C	0.722241	-3.175004	-0.541816
C	1.409503	-1.363739	-2.201974
C	0.904584	2.526272	0.569956
C	-0.288844	1.837329	0.009412
C	-0.749884	0.497963	0.240417
C	-1.173287	2.378831	-0.860397
C	-1.868530	0.341916	-0.504181
C	-2.835816	-0.776051	-0.651520
C	-4.132919	-0.479972	0.062185
C	-5.203961	0.097965	-0.611211
C	-4.257282	-0.739614	1.424503
C	-6.378059	0.408411	0.062592
C	-5.429282	-0.432654	2.099776
C	-6.494020	0.144826	1.420097
H	4.233677	-1.094161	-1.729253
H	4.121014	1.194750	-1.040670
H	5.385722	-0.070077	2.306427
H	4.004992	-1.136743	2.103524
H	5.626428	-1.728332	1.772495
H	6.777009	0.663755	0.234349
H	6.916744	-1.017291	-0.279230
H	6.233781	0.183381	-1.372363
H	3.055160	-2.563769	0.600807
H	0.547301	-3.918511	-1.324361
H	-0.243595	-2.698180	-0.351844
H	1.020863	-3.702207	0.364368
H	0.416027	-1.599207	-2.582393
H	2.117973	-1.557508	-3.010734
H	1.439886	-0.289492	-2.011296
H	0.882230	3.583481	0.309088
H	0.939580	2.453251	1.657580
H	-0.313596	-0.247503	0.884655
H	-1.240319	3.352437	-1.321309
H	-2.375220	-1.673882	-0.237007
H	-3.024286	-0.975160	-1.709661
H	-5.123489	0.303692	-1.672166
H	-3.429124	-1.187558	1.961759
H	-7.203900	0.856345	-0.475345
H	-5.512090	-0.645738	3.158010
H	-7.409187	0.385430	1.945657

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	1.435712
O1	C10	1.335172
O2	C10	1.208477
O3	C18	1.353710
O3	C17	1.347889
C4	C8	1.511853
C4	C6	1.514627
C4	C7	1.508933
C4	C5	1.488950
C5	C9	1.481342
C5	H26	1.087511
C5	C6	1.538165
C6	H27	1.083807
C6	C10	1.471519
C7	H29	1.085557
C7	H30	1.092073
C7	H28	1.091802
C8	H31	1.091997
C8	H33	1.091007
C8	H32	1.092032
C9	C11	1.335872
C9	H34	1.085439
C11	C13	1.503912
C11	C12	1.496262
C12	H35	1.093519
C12	H36	1.093750
C12	H37	1.090086
C13	H39	1.092506
C13	H40	1.091461
C13	H38	1.089568
C14	H41	1.089148
C14	H42	1.090634
C14	C15	1.487657
C15	C16	1.435208
C15	C17	1.353526
C16	H43	1.077548
C16	C18	1.352829
C17	H44	1.079278
C18	C19	1.485665
C19	H45	1.090903
C19	H46	1.093082
C19	C20	1.509806
C20	C22	1.392405
C20	C21	1.390901
C21	H47	1.083709
C21	C23	1.388846
C22	H48	1.084040
C22	C24	1.387012
C23	H49	1.082605
C23	C25	1.387712
C24	H50	1.082645
C24	C25	1.388925
C25	H51	1.082421

Solvation input


CPCM Dielectric	-0.02531206Eh
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	-1079.74906978	Eh
Nuclear Repulsion	2161.72001491	Eh
Electronic Energy	-3241.46908470	Eh
One Electron Energy	-5762.92492258	Eh
Two Electron Energy	2521.45583788	Eh
Potential Energy	-2154.62638614	Eh
Kinetic Energy	1074.87731636	Eh
Virial Ratio	2.00453238
Dispersion correction	-0.026509355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.96864	-16.71589	0.25276
y	-12.42725	12.55070	0.12345
z	-2.25330	1.42235	-0.83094
μ [Debye]			2.22982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74906978	Eh
Final Single Point Energy	-1079.77557914
CPCM Dielectric	-0.02531206	Eh
Nuclear Repulsion	2161.72001491	Eh
Dispersion correction	-0.026509355	Eh

Report data

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