Tetramethrin_1R_CONF215_gas

Title:	Tetramethrin_1R_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444330
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_CONF215_gas
O	0.499603	1.186150	-0.817829
O	1.749617	2.766692	-1.772843
O	-1.839654	1.822046	1.453386
O	-2.237783	-0.090512	-2.655436
N	-1.787409	1.135129	-0.749521
C	3.095665	0.817684	0.880304
C	2.774307	-0.357499	0.002349
C	2.842639	1.018283	-0.604188
C	2.085847	1.270617	1.907065
C	4.522332	1.014325	1.331309
C	3.794161	-1.372739	-0.370447
C	1.670766	1.754705	-1.129031
C	4.138317	-2.415866	0.386035
C	-0.673592	1.892272	-1.200297
C	5.156292	-3.415359	-0.072094
C	3.541378	-2.681045	1.734608
C	-3.302592	0.080122	0.624805
C	-3.418654	-0.479654	-0.579257
C	-4.102766	-0.289225	1.819537
C	-4.384162	-1.550213	-0.932564
C	-4.824829	-1.613406	1.562139
C	-5.444109	-1.662242	0.164926
C	-2.242489	1.121600	0.566617
C	-2.438335	0.156492	-1.500116
H	1.767775	-0.746408	0.126553
H	3.734220	1.250609	-1.177473
H	1.055818	1.065605	1.626237
H	2.171538	2.342875	2.092751
H	2.273729	0.761531	2.854781
H	4.725791	0.420920	2.225167
H	4.704807	2.061605	1.577694
H	5.245243	0.716096	0.573389
H	4.273664	-1.255035	-1.338014
H	-0.729100	1.998107	-2.283446
H	-0.691045	2.880739	-0.740774
H	5.992635	-3.474516	0.628701
H	5.558125	-3.169826	-1.054085
H	4.725773	-4.418249	-0.127429
H	3.024440	-3.644194	1.747862
H	2.831300	-1.915221	2.041163
H	4.320723	-2.738732	2.498484
H	-3.461183	-0.353856	2.701187
H	-4.820540	0.508979	2.035151
H	-4.839862	-1.345637	-1.903797
H	-3.847356	-2.496934	-1.052326
H	-4.113970	-2.437743	1.670486
H	-5.594454	-1.767818	2.319775
H	-6.159303	-0.841347	0.058688
H	-6.011793	-2.585140	0.037857

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	1.338553
O1	C14	1.421716
O2	C12	1.202010
O3	C23	1.199692
O4	C24	1.198331
N5	C24	1.394571
N5	C14	1.420230
N5	C23	1.392659
C6	C7	1.501709
C6	C10	1.509123
C6	C8	1.519203
C6	C9	1.509675
C7	C8	1.505102
C7	H25	1.086178
C7	C11	1.486537
C8	C12	1.480224
C8	H26	1.085149
C9	H29	1.092078
C9	H28	1.091586
C9	H27	1.087131
C10	H31	1.091237
C10	H30	1.092020
C10	H32	1.089029
C11	C13	1.333725
C11	H33	1.086261
C13	C16	1.498434
C13	C15	1.498380
C14	H35	1.090199
C14	H34	1.089722
C15	H38	1.092793
C15	H37	1.089065
C15	H36	1.092741
C16	H41	1.092801
C16	H40	1.088427
C16	H39	1.093186
C17	C23	1.487239
C17	C19	1.484614
C17	C18	1.332886
C18	C20	1.484294
C18	C24	1.487847
C19	H42	1.092297
C19	C21	1.530060
C19	H43	1.094906
C20	C22	1.529877
C20	H45	1.094890
C20	H44	1.092157
C21	C22	1.529084
C21	H46	1.093888
C21	H47	1.090953
C22	H49	1.090941
C22	H48	1.093918

Total SCF energy

	Value	Units
Total Energy	-1094.85310404	Eh
Nuclear Repulsion	2094.57142765	Eh
Electronic Energy	-3189.42453170	Eh
One Electron Energy	-5650.68725897	Eh
Two Electron Energy	2461.26272727	Eh
Potential Energy	-2184.94828509	Eh
Kinetic Energy	1090.09518104	Eh
Virial Ratio	2.00436469
Dispersion correction	-0.023871452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42229	-16.39241	-0.97012
y	-18.39690	16.89421	-1.50269
z	15.93021	-14.78675	1.14346
μ [Debye]			5.39598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85310404	Eh
Final Single Point Energy	-1094.87697549
Nuclear Repulsion	2094.57142765	Eh
Dispersion correction	-0.023871452	Eh

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