Tetramethrin_RS_CONF299_gas

Title:	Tetramethrin_RS_CONF299_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414734
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_RS_CONF299_gas
O	1.033069	-1.087104	-0.722987
O	2.522571	-1.973768	-2.118282
O	-1.572234	-3.017206	0.564482
O	-1.459317	0.829839	-1.858905
N	-1.240682	-1.251951	-0.888377
C	3.251724	-0.172396	1.084688
C	3.329260	0.864248	0.002025
C	3.329673	-0.620826	-0.357455
C	4.509768	-0.425584	1.884806
C	2.001581	-0.300808	1.922443
C	2.206078	1.762325	-0.339653
C	2.281314	-1.293289	-1.157050
C	2.235486	3.096711	-0.301873
C	-0.019226	-1.654199	-1.491849
C	1.031448	3.894568	-0.708073
C	3.413657	3.916629	0.128556
C	-2.998391	-1.060768	0.586522
C	-2.968489	0.065072	-0.126890
C	-3.996476	-1.376967	1.639075
C	-3.914493	1.198799	0.024687
C	-5.169779	-0.399343	1.541434
C	-4.698632	1.039994	1.329240
C	-1.879255	-1.937150	0.145640
C	-1.827938	-0.003682	-1.078387
H	4.310132	1.309610	-0.127943
H	4.300284	-0.992516	-0.664992
H	5.410241	-0.326301	1.277087
H	4.589620	0.282123	2.712159
H	4.507066	-1.432341	2.306887
H	1.825191	-1.337854	2.211496
H	2.133306	0.279504	2.837538
H	1.106100	0.070104	1.434715
H	1.280298	1.303535	-0.662171
H	0.041671	-2.742238	-1.490472
H	0.017469	-1.291685	-2.519111
H	0.673024	4.514709	0.117886
H	1.273067	4.577918	-1.526328
H	0.210389	3.258695	-1.037513
H	3.764571	4.552286	-0.689058
H	3.132355	4.589555	0.943161
H	4.257007	3.322978	0.476120
H	-4.335278	-2.410945	1.543397
H	-3.517406	-1.313116	2.621525
H	-3.374947	2.148320	0.001679
H	-4.591361	1.222639	-0.835512
H	-5.814485	-0.694477	0.708537
H	-5.780278	-0.464780	2.443159
H	-4.063948	1.339664	2.168191
H	-5.553380	1.717835	1.330546

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	1.337549
O1	C14	1.421292
O2	C12	1.202175
O3	C23	1.198420
O4	C24	1.199936
N5	C14	1.420541
N5	C23	1.395157
N5	C24	1.392533
C6	C8	1.512264
C6	C10	1.510358
C6	C9	1.512272
C6	C7	1.500934
C7	H25	1.085057
C7	C11	1.478115
C7	C8	1.527963
C8	H26	1.083890
C8	C12	1.480073
C9	H27	1.090885
C9	H29	1.091659
C9	H28	1.091668
C10	H31	1.091564
C10	H32	1.085053
C10	H30	1.090931
C11	C13	1.335245
C11	H33	1.082393
C13	C15	1.500427
C13	C16	1.498540
C14	H35	1.089968
C14	H34	1.089743
C15	H37	1.093109
C15	H38	1.089497
C15	H36	1.093275
C16	H41	1.088330
C16	H40	1.093408
C16	H39	1.093478
C17	C19	1.484595
C17	C23	1.488250
C17	C18	1.333179
C18	C24	1.486920
C18	C20	1.484330
C19	C21	1.530334
C19	H42	1.092269
C19	H43	1.094894
C20	H44	1.092350
C20	C22	1.530344
C20	H45	1.094834
C21	C22	1.529280
C21	H47	1.090917
C21	H46	1.093831
C22	H48	1.093830
C22	H49	1.090901

Total SCF energy

	Value	Units
Total Energy	-1094.84998403	Eh
Nuclear Repulsion	2146.40644936	Eh
Electronic Energy	-3241.25643339	Eh
One Electron Energy	-5754.35536544	Eh
Two Electron Energy	2513.09893205	Eh
Potential Energy	-2184.93497841	Eh
Kinetic Energy	1090.08499438	Eh
Virial Ratio	2.00437121
Dispersion correction	-0.024662450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.56629	-6.82862	-1.26233
y	20.11703	-19.08111	1.03592
z	14.98584	-13.68386	1.30197
μ [Debye]			5.30850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.84998403	Eh
Final Single Point Energy	-1094.87464648
Nuclear Repulsion	2146.40644936	Eh
Dispersion correction	-0.024662450	Eh

Report data

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