Tetramethrin_RR_CONF168_water

Title:	Tetramethrin_RR_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403892
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_CONF168_water
O	-0.254673	1.233926	0.745458
O	-1.393279	2.057973	-1.003694
O	1.682116	0.292789	-1.654327
O	2.928270	1.577115	2.520516
N	2.042625	1.230787	0.416708
C	-3.777519	0.629228	0.488789
C	-3.355567	-0.165956	-0.705606
C	-2.309835	0.267554	0.293453
C	-4.258423	2.044610	0.289494
C	-4.475411	-0.082329	1.621079
C	-3.668031	-1.610865	-0.848211
C	-1.309099	1.277392	-0.085324
C	-4.737634	-2.090464	-1.488237
C	0.878646	2.051112	0.476862
C	-4.977179	-3.563652	-1.614582
C	-5.777055	-1.217918	-2.121440
C	3.559835	-0.362643	-0.267588
C	3.928068	0.024278	0.954794
C	4.280027	-1.356558	-1.100143
C	5.115803	-0.476526	1.687808
C	5.680238	-1.577449	-0.525710
C	5.654830	-1.729211	0.994635
C	2.332226	0.378611	-0.642009
C	2.952707	1.027945	1.447581
H	-3.350463	0.401147	-1.632342
H	-1.940951	-0.498530	0.966738
H	-3.864668	2.510163	-0.611164
H	-5.346693	2.047442	0.205062
H	-3.996371	2.675152	1.141193
H	-4.385714	0.487402	2.547661
H	-5.539382	-0.190872	1.400310
H	-4.072168	-1.078156	1.801720
H	-2.971472	-2.313833	-0.400521
H	0.991386	2.765847	1.289101
H	0.764031	2.597359	-0.456450
H	-4.195147	-4.150403	-1.133143
H	-5.934845	-3.844172	-1.168984
H	-5.026518	-3.863636	-2.664474
H	-6.763649	-1.436353	-1.705225
H	-5.588428	-0.154143	-1.986347
H	-5.847390	-1.413687	-3.194436
H	3.714299	-2.293526	-1.111480
H	4.330111	-1.021145	-2.138306
H	5.876928	0.309851	1.712108
H	4.862519	-0.683568	2.729888
H	6.126887	-2.461312	-0.982242
H	6.315888	-0.729437	-0.795010
H	6.657103	-1.945995	1.365368
H	5.029117	-2.584957	1.261824

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	1.422796
O1	C12	1.343094
O2	C12	1.208220
O3	C23	1.206149
O4	C24	1.205560
N5	C14	1.425271
N5	C23	1.389588
N5	C24	1.389998
C6	C9	1.508076
C6	C8	1.524159
C6	C10	1.508459
C6	C7	1.495640
C7	H25	1.086495
C7	C8	1.509836
C7	C11	1.485171
C8	H26	1.084561
C8	C12	1.471298
C9	H29	1.091625
C9	H27	1.087643
C9	H28	1.091544
C10	H31	1.092042
C10	H30	1.091418
C10	H32	1.089453
C11	H33	1.086179
C11	C13	1.335552
C13	C15	1.497874
C13	C16	1.497558
C14	H34	1.087791
C14	H35	1.087471
C15	H37	1.092874
C15	H38	1.093022
C15	H36	1.089786
C16	H41	1.092974
C16	H39	1.092848
C16	H40	1.088783
C17	C18	1.333987
C17	C19	1.483136
C17	C23	1.482118
C18	C24	1.483751
C18	C20	1.482845
C19	C21	1.529496
C19	H43	1.092150
C19	H42	1.094571
C20	C22	1.529790
C20	H45	1.092222
C20	H44	1.094665
C21	H47	1.093480
C21	H46	1.090473
C21	C22	1.528112
C22	H48	1.090408
C22	H49	1.093256

Solvation input


CPCM Dielectric	-0.03816998Eh
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	-1094.86875180	Eh
Nuclear Repulsion	2050.49632344	Eh
Electronic Energy	-3145.36507524	Eh
One Electron Energy	-5563.38056782	Eh
Two Electron Energy	2418.01549257	Eh
Potential Energy	-2184.90792467	Eh
Kinetic Energy	1090.03917287	Eh
Virial Ratio	2.00443065
Dispersion correction	-0.022574303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.63914	23.52407	0.88493
y	-16.05224	14.43459	-1.61765
z	-3.20229	3.80245	0.60017
μ [Debye]			4.92880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8687518	Eh
Final Single Point Energy	-1094.8913261
CPCM Dielectric	-0.03816998	Eh
Nuclear Repulsion	2050.49632344	Eh
Dispersion correction	-0.022574303	Eh

Report data

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