Resmethrin_RS_CONF642_octanol

Title:	Resmethrin_RS_CONF642_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444924
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_CONF642_octanol
O	1.905276	1.888362	-0.226451
O	1.103510	0.043882	-1.200449
O	-2.024785	3.564837	0.909305
C	2.308959	-1.274979	1.396566
C	3.250619	-1.541338	0.273679
C	2.769357	-0.117220	0.519782
C	0.880564	-1.756985	1.334128
C	2.871481	-1.276694	2.798076
C	2.867956	-2.340305	-0.918633
C	1.840907	0.565135	-0.397740
C	3.397370	-2.203940	-2.135908
C	2.973543	-3.081454	-3.273494
C	4.403852	-1.150117	-2.480552
C	0.993911	2.714473	-0.968651
C	-0.335237	2.790691	-0.304444
C	-1.369030	1.797766	-0.251099
C	-0.797127	3.835671	0.421378
C	-2.365851	2.319732	0.501209
C	-3.693953	1.799312	0.928026
C	-3.777230	0.306835	0.750998
C	-3.030152	-0.536357	1.572192
C	-4.570298	-0.256382	-0.241796
C	-3.073475	-1.911392	1.402211
C	-4.620032	-1.635192	-0.412578
C	-3.869968	-2.465528	0.406586
H	4.288520	-1.665298	0.574730
H	3.488406	0.547166	0.985258
H	0.812772	-2.766173	1.745877
H	0.237437	-1.114148	1.939025
H	0.464970	-1.787077	0.330390
H	2.859962	-2.286442	3.214362
H	3.902370	-0.920855	2.824766
H	2.282277	-0.638855	3.460180
H	2.121064	-3.114466	-0.766330
H	2.566209	-2.485691	-4.095205
H	2.213637	-3.803845	-2.975029
H	3.822060	-3.634743	-3.684885
H	3.957658	-0.394020	-3.133339
H	5.244207	-1.575388	-3.034793
H	4.805380	-0.636218	-1.608556
H	0.912194	2.362686	-1.997778
H	1.461422	3.697871	-0.989404
H	-1.365327	0.824702	-0.712775
H	-0.375532	4.799058	0.665073
H	-4.489947	2.288108	0.358009
H	-3.863871	2.062517	1.976569
H	-2.406425	-0.110581	2.349955
H	-5.154813	0.386768	-0.889399
H	-2.485822	-2.552556	2.047490
H	-5.244975	-2.058175	-1.188966
H	-3.905906	-3.539274	0.273569

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	1.335819
O1	C14	1.436630
O2	C10	1.208222
O3	C18	1.353940
O3	C17	1.348543
C4	C6	1.523523
C4	C8	1.510187
C4	C5	1.489478
C4	C7	1.508821
C5	C9	1.485391
C5	H26	1.087767
C5	C6	1.523250
C6	C10	1.472914
C6	H27	1.084024
C7	H29	1.092132
C7	H28	1.092059
C7	H30	1.086791
C8	H31	1.092254
C8	H32	1.090901
C8	H33	1.091962
C9	H34	1.086448
C9	C11	1.334404
C11	C12	1.497919
C11	C13	1.497441
C12	H35	1.093647
C12	H36	1.090132
C12	H37	1.093322
C13	H38	1.094030
C13	H40	1.088896
C13	H39	1.092811
C14	H41	1.090658
C14	H42	1.089068
C14	C15	1.487822
C15	C17	1.353567
C15	C16	1.434390
C16	C18	1.353539
C16	H43	1.077039
C17	H44	1.079465
C18	C19	1.488914
C19	H46	1.094345
C19	C20	1.505245
C19	H45	1.094279
C20	C22	1.389896
C20	C21	1.394080
C21	H47	1.084083
C21	C23	1.386179
C22	C24	1.390236
C22	H48	1.083831
C23	H49	1.082965
C23	C25	1.390229
C24	H50	1.082703
C24	C25	1.386753
C25	H51	1.082550

Solvation input


CPCM Dielectric	-0.02530329Eh
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	-1079.74961563	Eh
Nuclear Repulsion	2177.65407194	Eh
Electronic Energy	-3257.40368757	Eh
One Electron Energy	-5795.19956266	Eh
Two Electron Energy	2537.79587509	Eh
Potential Energy	-2154.60898512	Eh
Kinetic Energy	1074.85936949	Eh
Virial Ratio	2.00454966
Dispersion correction	-0.025506377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.40519	-14.94813	0.45706
y	-17.24649	17.53986	0.29337
z	-2.22495	2.72778	0.50282
μ [Debye]			1.88127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74961563	Eh
Final Single Point Energy	-1079.77512201
CPCM Dielectric	-0.02530329	Eh
Nuclear Repulsion	2177.65407194	Eh
Dispersion correction	-0.025506377	Eh

Report data

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