Allethrin_RR_CONF62_water

Title:	Allethrin_RR_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453603
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF62_water
O	-0.094633	-0.305316	-0.101963
O	0.944471	0.576751	-1.884315
O	-3.924773	-2.885111	-0.034228
C	2.729537	1.888517	0.355453
C	3.437860	0.741781	-0.276635
C	2.028980	0.539124	0.246113
C	3.108952	2.295576	1.758437
C	2.290128	3.051714	-0.499379
C	4.576272	0.051317	0.383753
C	0.935560	0.295948	-0.706565
C	4.780555	-1.268638	0.378498
C	-1.244062	-0.690395	-0.864824
C	5.965530	-1.877432	1.063142
C	3.862957	-2.246303	-0.289286
C	-1.680042	-2.101123	-0.506315
C	-2.412844	0.190952	-0.510951
C	-3.489556	-0.533458	-0.141158
C	-3.149625	-1.964103	-0.200815
C	-2.296421	1.661895	-0.649157
C	-4.832597	-0.104422	0.221446
C	-5.153114	1.037929	0.834677
C	-6.545071	1.436960	1.180456
H	3.495341	0.794008	-1.361590
H	1.937769	-0.001031	1.181490
H	3.374491	1.444498	2.385145
H	3.962537	2.975944	1.740948
H	2.282189	2.818216	2.242302
H	2.132351	2.786020	-1.541912
H	1.366954	3.491992	-0.117953
H	3.055577	3.829288	-0.476270
H	5.301360	0.684556	0.888157
H	-1.028826	-0.600177	-1.931264
H	5.649150	-2.609471	1.810608
H	6.594948	-2.417172	0.351177
H	6.582755	-1.130322	1.561456
H	3.394739	-2.902908	0.448823
H	3.072010	-1.773373	-0.867822
H	4.424313	-2.896720	-0.964441
H	-1.164828	-2.465960	0.385463
H	-1.506043	-2.823303	-1.303849
H	-3.262013	2.124647	-0.852000
H	-1.606839	1.927949	-1.450304
H	-1.910665	2.111697	0.268993
H	-5.628871	-0.805290	-0.014915
H	-4.371428	1.730141	1.130588
H	-7.271540	0.679810	0.886703
H	-6.646081	1.612049	2.253599
H	-6.814330	2.375269	0.690563

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	1.337296
O1	C12	1.432281
O2	C10	1.210795
O3	C18	1.215262
C4	C6	1.524335
C4	C7	1.509310
C4	C8	1.508922
C4	C5	1.488711
C5	C6	1.516337
C5	H23	1.087731
C5	C9	1.486215
C6	H24	1.083982
C6	C10	1.470475
C7	H25	1.089774
C7	H27	1.091245
C7	H26	1.091702
C8	H29	1.091596
C8	H30	1.091360
C8	H28	1.087365
C9	C11	1.335680
C9	H31	1.086815
C11	C14	1.497915
C11	C13	1.497843
C12	H32	1.091678
C12	C16	1.506005
C12	C15	1.519461
C13	H33	1.093015
C13	H35	1.089705
C13	H34	1.092877
C14	H38	1.092702
C14	H37	1.088101
C14	H36	1.093235
C15	H40	1.089899
C15	C18	1.507242
C15	H39	1.092620
C16	C17	1.349380
C16	C19	1.482002
C17	C20	1.455786
C17	C18	1.471685
C19	H43	1.092762
C19	H41	1.089795
C19	H42	1.090020
C20	H44	1.086800
C20	C21	1.335571
C21	C22	1.488735
C21	H45	1.085244
C22	H48	1.092208
C22	H47	1.092014
C22	H46	1.089644

Solvation input


CPCM Dielectric	-0.03360287Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42363125	Eh
Nuclear Repulsion	1785.18466302	Eh
Electronic Energy	-2750.60829426	Eh
One Electron Energy	-4856.56974855	Eh
Two Electron Energy	2105.96145428	Eh
Potential Energy	-1926.42962316	Eh
Kinetic Energy	961.00599192	Eh
Virial Ratio	2.00459689
Dispersion correction	-0.022247608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.30902	-13.13365	1.17537
y	10.39533	-8.72082	1.67451
z	7.14920	-6.30179	0.84741
μ [Debye]			5.62856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42363125	Eh
Final Single Point Energy	-965.44587886
CPCM Dielectric	-0.03360287	Eh
Nuclear Repulsion	1785.18466302	Eh
Dispersion correction	-0.022247608	Eh

Report data

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