Resmethrin_RR_CONF338_octanol

Title:	Resmethrin_RR_CONF338_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416214
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_CONF338_octanol
O	1.519495	-1.709398	-0.930318
O	2.227514	-1.993933	1.169717
O	-2.113255	-2.613105	1.334808
C	1.815814	1.286891	-0.040455
C	2.750761	0.895823	-1.150611
C	2.695982	0.055761	0.101070
C	2.170436	2.461002	0.837951
C	0.329296	1.137760	-0.258642
C	3.989817	1.657330	-1.436402
C	2.133379	-1.308026	0.177677
C	4.214540	2.407217	-2.519091
C	5.522084	3.114013	-2.710369
C	3.217662	2.611449	-3.618802
C	0.780650	-2.943081	-0.880280
C	-0.532273	-2.738090	-0.214514
C	-1.695410	-2.121112	-0.779910
C	-0.852714	-3.011079	1.071982
C	-2.622174	-2.067592	0.204620
C	-3.981179	-1.473724	0.283250
C	-3.960177	-0.147489	1.008258
C	-4.454422	-0.025601	2.301905
C	-3.407309	0.973106	0.391929
C	-4.403098	1.193917	2.967033
C	-3.355825	2.191223	1.052114
C	-3.854448	2.305120	2.344426
H	2.255687	0.470273	-2.017180
H	3.521542	0.181961	0.794406
H	1.877508	3.398317	0.359533
H	3.236981	2.520517	1.052979
H	1.644632	2.400316	1.792987
H	-0.178714	0.850662	0.664725
H	0.079076	0.404715	-1.022673
H	-0.091126	2.092896	-0.580470
H	4.779294	1.589059	-0.692876
H	5.380405	4.197107	-2.760999
H	6.225483	2.904819	-1.904273
H	5.994459	2.821425	-3.652199
H	3.090228	3.677023	-3.826326
H	3.564645	2.156822	-4.550961
H	2.234170	2.201892	-3.394382
H	1.365113	-3.723392	-0.392200
H	0.649875	-3.225155	-1.923836
H	-1.816226	-1.760096	-1.789767
H	-0.309687	-3.474626	1.880807
H	-4.669723	-2.162038	0.779589
H	-4.348971	-1.337586	-0.735288
H	-4.886510	-0.888675	2.794843
H	-3.012565	0.891346	-0.614925
H	-4.793539	1.273808	3.973757
H	-2.928772	3.054373	0.557158
H	-3.815691	3.255679	2.861026

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	1.438878
O1	C10	1.328761
O2	C10	1.209741
O3	C17	1.347748
O3	C18	1.354219
C4	C6	1.520002
C4	C5	1.503165
C4	C7	1.508605
C4	C8	1.509828
C5	C9	1.482170
C5	H26	1.084958
C5	C6	1.508446
C6	H27	1.085445
C6	C10	1.477263
C7	H29	1.089632
C7	H28	1.092360
C7	H30	1.091900
C8	H31	1.092294
C8	H33	1.092068
C8	H32	1.087984
C9	H34	1.086630
C9	C11	1.336056
C11	C13	1.498279
C11	C12	1.498606
C12	H35	1.093494
C12	H37	1.093522
C12	H36	1.090102
C13	H39	1.093619
C13	H38	1.093048
C13	H40	1.088741
C14	H42	1.088888
C14	H41	1.090277
C14	C15	1.486281
C15	C16	1.432907
C15	C17	1.353616
C16	H43	1.079231
C16	C18	1.353165
C17	H44	1.078866
C18	C19	1.485179
C19	H45	1.092804
C19	H46	1.091432
C19	C20	1.511614
C20	C21	1.390200
C20	C22	1.393290
C21	C23	1.390055
C21	H47	1.083783
C22	H48	1.084556
C22	C24	1.386472
C23	C25	1.386877
C23	H49	1.082737
C24	C25	1.389844
C24	H50	1.082767
C25	H51	1.082562

Solvation input


CPCM Dielectric	-0.02640537Eh
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	-1079.75219532	Eh
Nuclear Repulsion	2149.87235627	Eh
Electronic Energy	-3229.62455158	Eh
One Electron Energy	-5738.80457730	Eh
Two Electron Energy	2509.18002572	Eh
Potential Energy	-2154.61897379	Eh
Kinetic Energy	1074.86677848	Eh
Virial Ratio	2.00454514
Dispersion correction	-0.025591702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.19310	-14.76720	-0.57410
y	22.17707	-21.33807	0.83900
z	-11.72809	10.32816	-1.39993
μ [Debye]			4.39761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75219532	Eh
Final Single Point Energy	-1079.77778702
CPCM Dielectric	-0.02640537	Eh
Nuclear Repulsion	2149.87235627	Eh
Dispersion correction	-0.025591702	Eh

Report data

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