Resmethrin_RR_CONF1077_octanol

Title:	Resmethrin_RR_CONF1077_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416294
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_CONF1077_octanol
O	1.284670	0.332551	0.178864
O	2.908367	1.482992	1.188559
O	-3.089285	0.377793	-0.162252
C	4.751089	-0.615713	-0.275264
C	4.755705	0.682872	-1.005194
C	3.428875	0.040608	-0.650490
C	5.074101	-1.878688	-1.036387
C	5.211270	-0.655296	1.160596
C	5.182383	0.793540	-2.424569
C	2.555528	0.695957	0.339612
C	4.604945	1.566401	-3.348239
C	5.129268	1.630771	-4.750038
C	3.406049	2.422985	-3.080671
C	0.311975	0.936782	1.047481
C	-1.025684	0.437877	0.647148
C	-1.572885	-0.869674	0.856990
C	-1.995470	1.143424	0.021658
C	-2.826384	-0.848951	0.347787
C	-3.923522	-1.849805	0.310822
C	-5.083388	-1.420907	1.177188
C	-6.185984	-0.777351	0.625446
C	-5.039186	-1.616631	2.555258
C	-7.225249	-0.336314	1.434679
C	-6.075936	-1.178584	3.365796
C	-7.172321	-0.533744	2.807073
H	4.998274	1.542377	-0.383972
H	2.898017	-0.441857	-1.463358
H	6.153905	-2.035623	-1.082466
H	4.697875	-1.860000	-2.059304
H	4.637607	-2.747936	-0.540763
H	5.055350	0.283605	1.687375
H	6.281007	-0.872697	1.195869
H	4.699879	-1.443283	1.717489
H	6.057114	0.215702	-2.711926
H	5.434399	2.648328	-5.008212
H	5.986189	0.974293	-4.901165
H	4.356990	1.349137	-5.470903
H	3.089055	2.412864	-2.039557
H	3.608702	3.461751	-3.354393
H	2.557716	2.105243	-3.693123
H	0.355930	2.024586	0.962032
H	0.530907	0.671118	2.084034
H	-1.093345	-1.708431	1.337090
H	-2.045003	2.161187	-0.333842
H	-3.519558	-2.801590	0.658952
H	-4.261565	-2.004887	-0.717429
H	-6.234976	-0.620234	-0.445651
H	-4.183917	-2.114368	2.998105
H	-8.077076	0.163643	0.991232
H	-6.028335	-1.340313	4.435229
H	-7.981151	-0.189032	3.438535

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	1.331534
O1	C14	1.437263
O2	C10	1.210219
O3	C17	1.347756
O3	C18	1.354311
C4	C5	1.489679
C4	C8	1.508319
C4	C7	1.509553
C4	C6	1.523090
C5	H26	1.087890
C5	C9	1.486246
C5	C6	1.516178
C6	C10	1.473947
C6	H27	1.084130
C7	H30	1.091679
C7	H28	1.092121
C7	H29	1.090071
C8	H31	1.087815
C8	H32	1.092174
C8	H33	1.092050
C9	C11	1.335633
C9	H34	1.087026
C11	C13	1.497558
C11	C12	1.498032
C12	H35	1.093243
C12	H36	1.090007
C12	H37	1.093333
C13	H38	1.088350
C13	H40	1.093493
C13	H39	1.093173
C14	H42	1.092223
C14	C15	1.482735
C14	H41	1.092040
C15	C17	1.352597
C15	C16	1.432882
C16	C18	1.353136
C16	H43	1.078873
C17	H44	1.079201
C18	C19	1.485526
C19	C20	1.509911
C19	H45	1.090998
C19	H46	1.093446
C20	C22	1.392601
C20	C21	1.390792
C21	H47	1.083667
C21	C23	1.389044
C22	H48	1.084131
C22	C24	1.386978
C23	H49	1.082687
C23	C25	1.387532
C24	H50	1.082640
C24	C25	1.389262
C25	H51	1.082486

Solvation input


CPCM Dielectric	-0.02568768Eh
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	-1079.75457516	Eh
Nuclear Repulsion	2014.33119365	Eh
Electronic Energy	-3094.08576881	Eh
One Electron Energy	-5467.60818695	Eh
Two Electron Energy	2373.52241814	Eh
Potential Energy	-2154.62118241	Eh
Kinetic Energy	1074.86660725	Eh
Virial Ratio	2.00454751
Dispersion correction	-0.021845423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.17148	-26.46341	-0.29193
y	-0.71096	-0.05087	-0.76183
z	-12.47486	11.76216	-0.71270
μ [Debye]			2.75354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75457516	Eh
Final Single Point Energy	-1079.77642058
CPCM Dielectric	-0.02568768	Eh
Nuclear Repulsion	2014.33119365	Eh
Dispersion correction	-0.021845423	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License