Tetramethrin_RR_CONF224_water

Title:	Tetramethrin_RR_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414827
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF224_water
O	-0.650550	0.341774	1.285571
O	-1.413040	2.440079	1.076640
O	1.566602	2.346789	-0.215534
O	2.222579	-1.620922	1.894372
N	1.675187	0.497851	1.158928
C	-2.208888	0.032897	-1.406473
C	-2.789893	-0.761316	-0.285195
C	-2.531568	0.715126	-0.080837
C	-0.774901	-0.207287	-1.815257
C	-3.093493	0.433998	-2.562024
C	-4.187805	-1.267418	-0.323042
C	-1.491481	1.264123	0.803021
C	-5.037954	-1.270963	0.707181
C	0.527671	0.745589	1.969802
C	-6.423470	-1.825153	0.573197
C	-4.700460	-0.735344	2.064443
C	3.175265	0.576583	-0.590044
C	3.387165	-0.574154	0.050438
C	3.939869	1.051334	-1.768501
C	4.453971	-1.549722	-0.278222
C	4.787445	-0.095881	-2.322705
C	5.470624	-0.888398	-1.210217
C	2.062322	1.288300	0.082374
C	2.394411	-0.692871	1.144414
H	-2.080538	-1.420020	0.209205
H	-3.402492	1.360213	-0.118351
H	-0.749343	-0.911612	-2.649020
H	-0.300989	0.715980	-2.154080
H	-0.163737	-0.631566	-1.020928
H	-3.127807	-0.358689	-3.312154
H	-4.116947	0.644296	-2.251901
H	-2.703841	1.330257	-3.047860
H	-4.520985	-1.692387	-1.266269
H	0.599863	0.144498	2.872289
H	0.493701	1.795253	2.250581
H	-6.585175	-2.647764	1.274267
H	-7.171696	-1.065290	0.812727
H	-6.625269	-2.193236	-0.432418
H	-4.849099	-1.505969	2.824976
H	-3.675055	-0.380717	2.147700
H	-5.366496	0.089429	2.330745
H	3.259233	1.437698	-2.530805
H	4.572341	1.894424	-1.473093
H	4.935040	-1.904942	0.635978
H	4.010379	-2.432133	-0.749815
H	4.148928	-0.767272	-2.903206
H	5.532551	0.302493	-3.011994
H	6.108305	-0.217902	-0.627441
H	6.123697	-1.649891	-1.637523

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	1.421071
O1	C12	1.338188
O2	C12	1.209914
O3	C23	1.206187
O4	C24	1.205505
N5	C23	1.390558
N5	C14	1.426774
N5	C24	1.391155
C6	C8	1.525408
C6	C10	1.509538
C6	C9	1.510335
C6	C7	1.491846
C7	H25	1.086971
C7	C11	1.487188
C7	C8	1.512738
C8	C12	1.471184
C8	H26	1.084460
C9	H27	1.091736
C9	H29	1.088344
C9	H28	1.091703
C10	H32	1.091396
C10	H31	1.089890
C10	H30	1.091891
C11	H33	1.086869
C11	C13	1.335712
C13	C15	1.498243
C13	C16	1.497648
C14	H34	1.086740
C14	H35	1.087099
C15	H37	1.092981
C15	H36	1.092857
C15	H38	1.089711
C16	H40	1.088185
C16	H39	1.092871
C16	H41	1.093056
C17	C23	1.482339
C17	C19	1.482825
C17	C18	1.333909
C18	C20	1.482506
C18	C24	1.482038
C19	H43	1.094572
C19	H42	1.092543
C19	C21	1.530238
C20	H44	1.092415
C20	H45	1.094451
C20	C22	1.529558
C21	C22	1.527235
C21	H46	1.093367
C21	H47	1.090415
C22	H48	1.093540
C22	H49	1.090397

Solvation input


CPCM Dielectric	-0.04118351Eh
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	-1094.86684786	Eh
Nuclear Repulsion	2136.50453510	Eh
Electronic Energy	-3231.37138296	Eh
One Electron Energy	-5734.93219090	Eh
Two Electron Energy	2503.56080794	Eh
Potential Energy	-2184.90582556	Eh
Kinetic Energy	1090.03897770	Eh
Virial Ratio	2.00442908
Dispersion correction	-0.025513739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.56509	15.77427	1.20918
y	-9.94010	8.35956	-1.58054
z	-13.18532	11.97520	-1.21012
μ [Debye]			5.92006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86684786	Eh
Final Single Point Energy	-1094.8923616
CPCM Dielectric	-0.04118351	Eh
Nuclear Repulsion	2136.5045351	Eh
Dispersion correction	-0.025513739	Eh

Report data

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