Resmethrin_RS_CONF31_octanol

Title:	Resmethrin_RS_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444946
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_CONF31_octanol
O	2.390568	2.148809	-0.210024
O	1.715168	0.656037	1.306167
O	-1.685903	1.839303	-1.376186
C	4.146691	-1.060894	0.410414
C	3.075914	-1.365153	-0.578522
C	3.439727	0.094511	-0.267003
C	3.956118	-1.355450	1.878044
C	5.573294	-1.266133	-0.045892
C	1.764455	-1.940569	-0.193367
C	2.437328	0.951554	0.384745
C	0.664416	-1.875538	-0.947564
C	-0.619809	-2.515211	-0.520960
C	0.613038	-1.161852	-2.264355
C	1.377207	3.059375	0.225053
C	0.012727	2.607592	-0.173640
C	-1.142191	2.498103	0.662391
C	-0.383788	2.196379	-1.401175
C	-2.145400	2.032027	-0.118876
C	-3.557172	1.665152	0.166123
C	-3.736746	0.179027	0.374100
C	-3.365946	-0.405254	1.583349
C	-4.255919	-0.631184	-0.629932
C	-3.524669	-1.767117	1.790102
C	-4.414382	-1.996989	-0.426527
C	-4.051998	-2.568346	0.784643
H	3.426397	-1.663154	-1.562943
H	4.009048	0.599290	-1.038796
H	4.567098	-0.684415	2.485004
H	2.929995	-1.264667	2.221291
H	4.285374	-2.375138	2.088816
H	5.694244	-1.061554	-1.110686
H	6.257735	-0.611809	0.497922
H	5.888638	-2.296718	0.130100
H	1.713740	-2.476528	0.749546
H	-1.007235	-3.181141	-1.296951
H	-1.388974	-1.756560	-0.354746
H	-0.510833	-3.093340	0.396574
H	1.431003	-0.455797	-2.402422
H	-0.326328	-0.615500	-2.370502
H	0.647382	-1.874676	-3.093777
H	1.639377	4.002705	-0.253340
H	1.429588	3.214128	1.304467
H	-1.207108	2.735532	1.712988
H	0.127468	2.109553	-2.347207
H	-4.203466	2.009131	-0.645192
H	-3.867343	2.202045	1.064226
H	-2.954164	0.213518	2.372776
H	-4.548804	-0.191714	-1.576397
H	-3.237272	-2.204118	2.738181
H	-4.824353	-2.613866	-1.216282
H	-4.178887	-3.631256	0.946068

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	1.337668
O1	C14	1.430148
O2	C10	1.207420
O3	C17	1.350419
O3	C18	1.352445
C4	C6	1.514481
C4	C8	1.511798
C4	C7	1.508979
C4	C5	1.489003
C5	C9	1.483028
C5	H26	1.086613
C5	C6	1.536237
C6	C10	1.471089
C6	H27	1.083786
C7	H30	1.092061
C7	H29	1.085812
C7	H28	1.091781
C8	H31	1.090994
C8	H33	1.092026
C8	H32	1.091940
C9	C11	1.335338
C9	H34	1.085776
C11	C13	1.498641
C11	C12	1.496799
C12	H36	1.093066
C12	H35	1.093492
C12	H37	1.089944
C13	H40	1.094184
C13	H38	1.089331
C13	H39	1.091868
C14	H41	1.089708
C14	H42	1.091708
C14	C15	1.491600
C15	C17	1.353943
C15	C16	1.429955
C16	H43	1.079046
C16	C18	1.354265
C17	H44	1.078841
C18	C19	1.486244
C19	H46	1.091352
C19	C20	1.511314
C19	H45	1.092817
C20	C21	1.393255
C20	C22	1.390706
C21	H47	1.084269
C21	C23	1.386582
C22	C24	1.389931
C22	H48	1.083841
C23	H49	1.082784
C23	C25	1.389601
C24	H50	1.082740
C24	C25	1.387337
C25	H51	1.082560

Solvation input


CPCM Dielectric	-0.02722942Eh
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	-1079.74900077	Eh
Nuclear Repulsion	2234.24464038	Eh
Electronic Energy	-3313.99364115	Eh
One Electron Energy	-5908.75740531	Eh
Two Electron Energy	2594.76376416	Eh
Potential Energy	-2154.62419633	Eh
Kinetic Energy	1074.87519556	Eh
Virial Ratio	2.00453430
Dispersion correction	-0.028307838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.03330	-10.75062	0.28268
y	-14.23590	14.54688	0.31098
z	-0.76576	0.15974	-0.60602
μ [Debye]			1.87453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74900077	Eh
Final Single Point Energy	-1079.77730861
CPCM Dielectric	-0.02722942	Eh
Nuclear Repulsion	2234.24464038	Eh
Dispersion correction	-0.028307838	Eh

Report data

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