Resmethrin_RR_CONF993_octanol

Title:	Resmethrin_RR_CONF993_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416072
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_CONF993_octanol
O	0.993990	-1.069865	0.125350
O	3.091220	-1.830896	0.061910
O	-2.974554	-2.088408	1.631125
C	3.465386	0.722714	-1.773811
C	4.021669	0.973093	-0.403843
C	2.611421	0.438021	-0.550266
C	3.028364	1.896236	-2.616883
C	4.047649	-0.405810	-2.587442
C	4.234893	2.328812	0.141504
C	2.297441	-0.932845	-0.101400
C	5.391311	2.768736	0.645480
C	5.520330	4.154386	1.199503
C	6.629588	1.913076	0.706504
C	0.530361	-2.335671	0.624843
C	-0.944336	-2.243856	0.752193
C	-1.910279	-2.204987	-0.305054
C	-1.655957	-2.167123	1.900155
C	-3.124521	-2.110211	0.285178
C	-4.503507	-1.981248	-0.250895
C	-5.057890	-0.587951	-0.062214
C	-6.103245	-0.343003	0.820574
C	-4.510405	0.481464	-0.768064
C	-6.598101	0.944703	0.992369
C	-5.001177	1.766794	-0.598950
C	-6.048284	2.002869	0.284163
H	4.743251	0.228216	-0.082817
H	1.810757	1.151404	-0.386984
H	2.541250	2.677936	-2.034959
H	2.324161	1.573469	-3.386344
H	3.886200	2.345306	-3.122174
H	3.305411	-0.824379	-3.270649
H	4.438134	-1.217578	-1.977687
H	4.874046	-0.028997	-3.193975
H	3.383759	3.003357	0.131739
H	6.290456	4.720321	0.668161
H	4.586859	4.713811	1.134680
H	5.826663	4.130979	2.249121
H	6.524050	1.095985	1.424537
H	6.868470	1.461298	-0.257561
H	7.498070	2.495375	1.014736
H	0.990693	-2.545796	1.592833
H	0.814684	-3.132618	-0.065535
H	-1.717907	-2.243330	-1.366154
H	-1.367617	-2.168469	2.940200
H	-5.163626	-2.711312	0.224672
H	-4.473509	-2.231184	-1.313158
H	-6.538057	-1.164503	1.377913
H	-3.691904	0.305485	-1.457001
H	-7.413848	1.119183	1.682551
H	-4.567354	2.586224	-1.158154
H	-6.432640	3.006164	0.416733

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	1.437606
O1	C10	1.330103
O2	C10	1.209649
O3	C17	1.348062
O3	C18	1.354451
C4	C5	1.499651
C4	C8	1.508175
C4	C6	1.519003
C4	C7	1.509607
C5	H26	1.085624
C5	C6	1.515434
C5	C9	1.476767
C6	H27	1.084730
C6	C10	1.476258
C7	H29	1.091857
C7	H30	1.092184
C7	H28	1.089482
C8	H33	1.092155
C8	H32	1.087772
C8	H31	1.092195
C9	C11	1.335974
C9	H34	1.086064
C11	C12	1.497870
C11	C13	1.506389
C12	H35	1.093481
C12	H37	1.093657
C12	H36	1.090196
C13	H40	1.090110
C13	H39	1.091141
C13	H38	1.092862
C14	C15	1.483030
C14	H41	1.092274
C14	H42	1.092056
C15	C17	1.352815
C15	C16	1.432595
C16	H43	1.079078
C16	C18	1.353418
C17	H44	1.079275
C18	C19	1.485129
C19	C20	1.511363
C19	H46	1.091682
C19	H45	1.093121
C20	C22	1.393418
C20	C21	1.389993
C21	H47	1.083767
C21	C23	1.390174
C22	H48	1.084226
C22	C24	1.386193
C23	C25	1.386928
C23	H49	1.082699
C24	C25	1.389983
C24	H50	1.082764
C25	H51	1.082546

Solvation input


CPCM Dielectric	-0.02651798Eh
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	-1079.75471384	Eh
Nuclear Repulsion	2016.56582989	Eh
Electronic Energy	-3096.32054373	Eh
One Electron Energy	-5472.10206835	Eh
Two Electron Energy	2375.78152462	Eh
Potential Energy	-2154.60767227	Eh
Kinetic Energy	1074.85295844	Eh
Virial Ratio	2.00456040
Dispersion correction	-0.021100192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.31531	-27.77958	-0.46427
y	17.16246	-16.55412	0.60834
z	-7.73801	7.30052	-0.43750
μ [Debye]			2.24058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75471384	Eh
Final Single Point Energy	-1079.77581403
CPCM Dielectric	-0.02651798	Eh
Nuclear Repulsion	2016.56582989	Eh
Dispersion correction	-0.021100192	Eh

Report data

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