Tetramethrin_RR_CONF61_gas

Title:	Tetramethrin_RR_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414982
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_CONF61_gas
O	-0.429895	1.654298	0.172159
O	-1.651779	1.924967	-1.692689
O	2.970247	2.129100	1.445645
O	1.082675	-0.405014	-1.826302
N	1.788405	1.164841	-0.290044
C	-4.064442	1.207401	0.155569
C	-3.600032	-0.041354	-0.512023
C	-2.593113	0.830442	0.215507
C	-4.540567	2.357994	-0.696995
C	-4.799922	1.098898	1.470429
C	-3.940804	-1.388140	0.013976
C	-1.552286	1.526122	-0.564815
C	-3.100623	-2.417798	0.129480
C	0.745688	2.124097	-0.460492
C	-3.561424	-3.738201	0.669175
C	-1.655000	-2.360180	-0.259921
C	3.562082	-0.040214	0.547101
C	3.016104	-0.777708	-0.419200
C	4.757735	-0.423257	1.339063
C	3.498593	-2.112576	-0.852606
C	5.464401	-1.599887	0.661639
C	4.474219	-2.664962	0.188247
C	2.785391	1.223388	0.681501
C	1.845780	-0.046213	-0.972882
H	-3.531813	0.031970	-1.595340
H	-2.255370	0.457821	1.175566
H	-4.403787	3.310658	-0.182222
H	-4.027297	2.417003	-1.652603
H	-5.607697	2.242982	-0.896224
H	-5.870710	0.966037	1.302679
H	-4.453941	0.260066	2.074211
H	-4.668914	2.008805	2.058075
H	-4.977321	-1.537860	0.304858
H	1.057082	3.049330	0.022300
H	0.571915	2.301576	-1.520652
H	-3.431330	-4.531265	-0.071505
H	-2.974606	-4.030910	1.543775
H	-4.611087	-3.720093	0.960269
H	-1.012079	-2.464421	0.619012
H	-1.405667	-3.190813	-0.924672
H	-1.379274	-1.442141	-0.771088
H	5.429815	0.430714	1.448684
H	4.448962	-0.688197	2.355606
H	2.655368	-2.789969	-1.005214
H	3.984514	-2.021270	-1.829565
H	6.033499	-1.229995	-0.196205
H	6.189669	-2.039660	1.347780
H	3.909240	-3.039454	1.046767
H	5.011053	-3.519843	-0.225482

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	1.415257
O1	C12	1.348822
O2	C12	1.200448
O3	C23	1.199334
O4	C24	1.199747
N5	C24	1.391478
N5	C14	1.427054
N5	C23	1.393308
C6	C8	1.520033
C6	C10	1.510484
C6	C9	1.509114
C6	C7	1.490216
C7	H25	1.087937
C7	C11	1.485474
C7	C8	1.517634
C8	H26	1.083804
C8	C12	1.475193
C9	H27	1.091453
C9	H28	1.086331
C9	H29	1.091644
C10	H32	1.091064
C10	H30	1.091961
C10	H31	1.089906
C11	C13	1.333957
C11	H33	1.086920
C13	C15	1.499024
C13	C16	1.498259
C14	H34	1.089087
C14	H35	1.088869
C15	H37	1.093142
C15	H38	1.089429
C15	H36	1.092924
C16	H41	1.086330
C16	H40	1.092709
C16	H39	1.093955
C17	C19	1.484423
C17	C23	1.489296
C17	C18	1.332564
C18	C20	1.484085
C18	C24	1.487046
C19	H42	1.092234
C19	H43	1.094940
C19	C21	1.530601
C20	C22	1.529821
C20	H45	1.094945
C20	H44	1.092327
C21	C22	1.529361
C21	H47	1.090964
C21	H46	1.093887
C22	H48	1.093847
C22	H49	1.090956

Total SCF energy

	Value	Units
Total Energy	-1094.85391597	Eh
Nuclear Repulsion	2113.42095991	Eh
Electronic Energy	-3208.27487587	Eh
One Electron Energy	-5688.76239950	Eh
Two Electron Energy	2480.48752363	Eh
Potential Energy	-2184.94444912	Eh
Kinetic Energy	1090.09053315	Eh
Virial Ratio	2.00436971
Dispersion correction	-0.024068849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.47639	15.36884	0.89246
y	-17.18732	15.95570	-1.23162
z	5.95135	-5.28949	0.66185
μ [Debye]			4.21618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85391597	Eh
Final Single Point Energy	-1094.87798482
Nuclear Repulsion	2113.42095991	Eh
Dispersion correction	-0.024068849	Eh

Report data

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