Tetramethrin_RR_CONF2_gas

Title:	Tetramethrin_RR_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408175
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_CONF2_gas
O	-0.658687	1.705985	1.333891
O	-0.505717	1.756822	-0.897999
O	2.584735	2.404084	-0.755203
O	1.154998	-0.573002	2.381447
N	1.618451	1.191412	0.964988
C	-3.597178	1.218795	-0.800570
C	-2.866135	-0.066377	-0.976488
C	-2.465931	0.870122	0.150899
C	-3.425359	2.305189	-1.833926
C	-4.977213	1.193063	-0.186604
C	-3.465563	-1.386627	-0.656891
C	-1.132941	1.496841	0.094524
C	-2.805877	-2.400446	-0.094399
C	0.680495	2.145132	1.464475
C	-3.481623	-3.704538	0.200937
C	-1.361350	-2.317593	0.302407
C	3.045519	0.054508	-0.438928
C	2.640008	-0.813828	0.486469
C	3.991132	-0.250232	-1.540836
C	3.044117	-2.240439	0.553398
C	4.683229	-1.586637	-1.266617
C	3.699341	-2.646128	-0.768648
C	2.415756	1.374940	-0.168640
C	1.716790	-0.119259	1.422524
H	-2.159629	-0.064549	-1.803746
H	-2.775677	0.570953	1.145435
H	-3.567482	3.292190	-1.389697
H	-2.446434	2.288986	-2.305965
H	-4.177065	2.185578	-2.616669
H	-5.734583	1.008603	-0.951285
H	-5.081434	0.420861	0.575746
H	-5.206738	2.152606	0.279614
H	-4.510162	-1.527619	-0.919623
H	0.816174	2.288301	2.534183
H	0.854214	3.086849	0.942187
H	-3.407071	-3.951317	1.263199
H	-4.537465	-3.689520	-0.066935
H	-3.007497	-4.525270	-0.342748
H	-0.833109	-3.232992	0.025743
H	-0.841359	-1.482755	-0.163227
H	-1.253454	-2.208552	1.384494
H	3.441552	-0.282733	-2.487035
H	4.718258	0.557452	-1.650436
H	3.734035	-2.385749	1.390950
H	2.177420	-2.868578	0.772586
H	5.184222	-1.935762	-2.170617
H	5.465465	-1.439454	-0.516197
H	4.207306	-3.604455	-0.651072
H	2.921059	-2.797509	-1.522285

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	1.415384
O1	C12	1.343387
O2	C12	1.202540
O3	C23	1.196556
O4	C24	1.200428
N5	C24	1.391714
N5	C14	1.427876
N5	C23	1.398031
C6	C10	1.510666
C6	C8	1.518745
C6	C9	1.509171
C6	C7	1.488972
C7	H25	1.087892
C7	C11	1.484761
C7	C8	1.519275
C8	H26	1.083765
C8	C12	1.474048
C9	H27	1.091654
C9	H28	1.086912
C9	H29	1.091813
C10	H31	1.090108
C10	H32	1.091221
C10	H30	1.091958
C11	C13	1.333946
C11	H33	1.086321
C13	C16	1.500326
C13	C15	1.498170
C14	H35	1.090777
C14	H34	1.087741
C15	H36	1.093096
C15	H37	1.089396
C15	H38	1.092698
C16	H39	1.092491
C16	H41	1.092906
C16	H40	1.088191
C17	C19	1.483662
C17	C23	1.487682
C17	C18	1.332219
C18	C20	1.484252
C18	C24	1.486929
C19	H43	1.092281
C19	H42	1.094709
C19	C21	1.529762
C20	H44	1.094804
C20	H45	1.092596
C20	C22	1.530264
C21	H47	1.093932
C21	H46	1.090916
C21	C22	1.529225
C22	H48	1.090983
C22	H49	1.093896

Total SCF energy

	Value	Units
Total Energy	-1094.85169094	Eh
Nuclear Repulsion	2176.61840907	Eh
Electronic Energy	-3271.47010000	Eh
One Electron Energy	-5815.32568930	Eh
Two Electron Energy	2543.85558929	Eh
Potential Energy	-2184.95231728	Eh
Kinetic Energy	1090.10062634	Eh
Virial Ratio	2.00435837
Dispersion correction	-0.025920368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.24685	15.45014	0.20329
y	-16.97598	15.91058	-1.06541
z	-7.81745	7.77974	-0.03770
μ [Debye]			2.75858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85169094	Eh
Final Single Point Energy	-1094.8776113
Nuclear Repulsion	2176.61840907	Eh
Dispersion correction	-0.025920368	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License