Tetramethrin_RR_CONF184_water

Title:	Tetramethrin_RR_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464334
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF184_water
O	-0.167619	0.120494	-0.592913
O	-1.718294	0.431070	-2.166272
O	2.285018	2.437807	-0.312380
O	2.497302	-2.052680	-0.955937
N	2.105516	0.219172	-0.911466
C	-3.405071	1.199156	0.411453
C	-3.847242	-0.118783	-0.147570
C	-2.373362	0.120058	0.120275
C	-3.502986	2.418820	-0.471050
C	-3.627354	1.515457	1.870397
C	-4.565402	-1.129267	0.652439
C	-1.432378	0.241340	-1.005087
C	-5.579975	-1.898788	0.243355
C	0.854171	0.262493	-1.580633
C	-6.199187	-2.900654	1.171669
C	-6.186318	-1.866451	-1.126721
C	3.912422	0.791321	0.397684
C	3.977887	-0.526946	0.203812
C	4.891630	1.591494	1.171203
C	5.056288	-1.410350	0.709307
C	5.788897	0.654678	1.981665
C	6.240149	-0.554681	1.163449
C	2.701996	1.307388	-0.283777
C	2.807856	-0.942062	-0.606119
H	-4.111074	-0.078760	-1.198808
H	-1.957806	-0.355516	1.001810
H	-2.707363	3.131211	-0.244489
H	-3.458777	2.187472	-1.533002
H	-4.454159	2.922691	-0.289597
H	-4.645621	1.874752	2.031550
H	-3.468304	0.658473	2.522975
H	-2.944879	2.303348	2.193926
H	-4.217775	-1.261956	1.672832
H	0.757994	1.213435	-2.103114
H	0.804265	-0.548127	-2.306835
H	-7.262462	-2.694453	1.318862
H	-6.136827	-3.909601	0.755453
H	-5.718279	-2.909800	2.149532
H	-6.011492	-2.813193	-1.645183
H	-7.270807	-1.749098	-1.061586
H	-5.806083	-1.067297	-1.759819
H	5.485991	2.197152	0.479880
H	4.373896	2.298668	1.823236
H	4.671854	-2.012521	1.538489
H	5.359670	-2.119406	-0.064094
H	6.656657	1.206095	2.344901
H	5.243225	0.310200	2.864322
H	6.929030	-1.166001	1.747196
H	6.792038	-0.211096	0.284270

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	C12	1.335704
O1	C14	1.428219
O2	C12	1.210825
O3	C23	1.205212
O4	C24	1.205109
N5	C24	1.391037
N5	C14	1.419692
N5	C23	1.390682
C6	C7	1.498327
C6	C8	1.521072
C6	C10	1.509296
C6	C9	1.508635
C7	C8	1.516940
C7	H25	1.084578
C7	C11	1.475414
C8	H26	1.084418
C8	C12	1.471937
C9	H27	1.091717
C9	H28	1.087758
C9	H29	1.091577
C10	H31	1.088842
C10	H30	1.091756
C10	H32	1.091428
C11	C13	1.337487
C11	H33	1.086118
C13	C16	1.498601
C13	C15	1.499642
C14	H34	1.089278
C14	H35	1.089479
C15	H37	1.093206
C15	H38	1.089758
C15	H36	1.093041
C16	H41	1.088135
C16	H40	1.092763
C16	H39	1.093475
C17	C23	1.481839
C17	C19	1.482382
C17	C18	1.334054
C18	C20	1.482861
C18	C24	1.482323
C19	H42	1.094538
C19	H43	1.092378
C19	C21	1.529562
C20	C22	1.529687
C20	H44	1.094505
C20	H45	1.092223
C21	H47	1.093392
C21	H46	1.090417
C21	C22	1.528285
C22	H49	1.093429
C22	H48	1.090426

Solvation input


CPCM Dielectric	-0.03737032Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87169324	Eh
Nuclear Repulsion	2028.71672348	Eh
Electronic Energy	-3123.58841672	Eh
One Electron Energy	-5519.52067827	Eh
Two Electron Energy	2395.93226155	Eh
Potential Energy	-2184.90851733	Eh
Kinetic Energy	1090.03682409	Eh
Virial Ratio	2.00443551
Dispersion correction	-0.021493753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.51852	22.86912	1.35060
y	-2.45193	2.33309	-0.11884
z	12.11096	-10.37545	1.73550
μ [Debye]			5.59785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87169324	Eh
Final Single Point Energy	-1094.89318699
CPCM Dielectric	-0.03737032	Eh
Nuclear Repulsion	2028.71672348	Eh
Dispersion correction	-0.021493753	Eh

Report data

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