Tetramethrin_1R_CONF71_gas

Title:	Tetramethrin_1R_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444316
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_1R_CONF71_gas
O	0.479422	1.637183	-1.200412
O	0.596190	1.225863	0.996719
O	-2.417310	2.145581	1.386914
O	-1.853884	-0.016272	-2.579764
N	-1.811290	1.294165	-0.679968
C	3.666540	1.068572	0.352123
C	3.103861	-0.310322	0.525138
C	2.431654	0.653054	-0.429063
C	3.557784	2.034189	1.506657
C	4.927039	1.262191	-0.456338
C	3.775007	-1.513103	-0.003396
C	1.093252	1.183656	-0.095963
C	4.065512	-2.626535	0.673381
C	-0.800325	2.225247	-1.059505
C	4.762042	-3.772952	0.002999
C	3.751805	-2.851741	2.120767
C	-3.380962	0.109083	0.514755
C	-3.229997	-0.516338	-0.651791
C	-4.318108	-0.303549	1.588995
C	-3.956857	-1.743674	-1.063078
C	-5.318444	-1.318713	1.032606
C	-4.634147	-2.369864	0.157484
C	-2.495581	1.304975	0.538308
C	-2.231246	0.226008	-1.467003
H	2.556341	-0.443732	1.451737
H	2.593715	0.482816	-1.487781
H	2.675187	1.867365	2.118100
H	3.530969	3.066357	1.151711
H	4.433429	1.931918	2.150094
H	4.983379	0.608507	-1.325495
H	5.807198	1.066485	0.158434
H	4.993725	2.290435	-0.815537
H	4.059992	-1.478007	-1.050532
H	-1.018232	2.635202	-2.043351
H	-0.794364	3.026912	-0.319712
H	4.159832	-4.683536	0.052891
H	5.709318	-4.000115	0.498312
H	4.973803	-3.569291	-1.045706
H	4.668322	-3.035928	2.686200
H	3.127581	-3.739351	2.246858
H	3.239801	-2.016955	2.593239
H	-3.748696	-0.733834	2.419131
H	-4.827936	0.569191	2.002854
H	-4.696375	-1.486869	-1.828642
H	-3.272236	-2.448958	-1.539694
H	-5.851069	-1.801603	1.853186
H	-6.072734	-0.792252	0.440560
H	-5.358977	-3.118478	-0.165786
H	-3.884237	-2.900205	0.751464

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	1.342491
O1	C14	1.415424
O2	C12	1.201169
O3	C23	1.197028
O4	C24	1.199724
N5	C24	1.391670
N5	C14	1.425837
N5	C23	1.397343
C6	C7	1.499297
C6	C9	1.509037
C6	C10	1.509952
C6	C8	1.519161
C7	C8	1.513425
C7	C11	1.475285
C7	H25	1.084510
C8	C12	1.477773
C8	H26	1.084495
C9	H29	1.091432
C9	H28	1.091823
C9	H27	1.086587
C10	H31	1.091295
C10	H32	1.091218
C10	H30	1.088995
C11	C13	1.334972
C11	H33	1.085791
C13	C16	1.498017
C13	C15	1.499613
C14	H35	1.090869
C14	H34	1.087888
C15	H38	1.089083
C15	H37	1.092827
C15	H36	1.092845
C16	H41	1.087311
C16	H39	1.092540
C16	H40	1.092431
C17	C23	1.488157
C17	C19	1.484082
C17	C18	1.332205
C18	C20	1.484532
C18	C24	1.487667
C19	H42	1.094761
C19	C21	1.529967
C19	H43	1.092190
C20	H45	1.092380
C20	C22	1.529904
C20	H44	1.094954
C21	H47	1.093907
C21	H46	1.090974
C21	C22	1.529385
C22	H48	1.091011
C22	H49	1.093818

Total SCF energy

	Value	Units
Total Energy	-1094.85373191	Eh
Nuclear Repulsion	2090.56370334	Eh
Electronic Energy	-3185.41743525	Eh
One Electron Energy	-5643.26585005	Eh
Two Electron Energy	2457.84841481	Eh
Potential Energy	-2184.95449127	Eh
Kinetic Energy	1090.10075936	Eh
Virial Ratio	2.00436012
Dispersion correction	-0.022503503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.36214	-20.58509	-0.22295
y	-16.89526	16.06200	-0.83326
z	8.50105	-8.46556	0.03549
μ [Debye]			2.19435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85373191	Eh
Final Single Point Energy	-1094.87623541
Nuclear Repulsion	2090.56370334	Eh
Dispersion correction	-0.022503503	Eh

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