Tetramethrin_1R_CONF60_gas

Title:	Tetramethrin_1R_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408355
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_CONF60_gas
O	0.242959	1.297250	-0.030015
O	1.583478	1.369628	-1.827752
O	-2.923761	2.732897	1.145650
O	-1.713410	-0.644524	-1.650816
N	-2.031906	1.272458	-0.407390
C	2.720585	-1.210775	-0.405996
C	3.678127	-0.063696	-0.295307
C	2.244944	0.138905	0.112571
C	2.302128	-1.693037	-1.772971
C	2.790837	-2.314157	0.620246
C	4.747529	-0.010475	0.734749
C	1.362243	0.991162	-0.709950
C	5.916599	-0.645582	0.648480
C	-0.812374	1.936470	-0.727104
C	6.961474	-0.507693	1.713213
C	6.286396	-1.525252	-0.506751
C	-3.989070	0.624459	0.614478
C	-3.637668	-0.363365	-0.208239
C	-5.215167	0.641404	1.451600
C	-4.398346	-1.621660	-0.406887
C	-6.170347	-0.457752	0.980743
C	-5.437229	-1.771193	0.706760
C	-2.960189	1.698578	0.539868
C	-2.358590	0.002309	-0.873473
H	3.927698	0.402210	-1.245574
H	2.033521	0.166252	1.176458
H	2.963964	-2.499814	-2.095163
H	2.339701	-0.912072	-2.528337
H	1.284582	-2.087816	-1.753677
H	3.547155	-3.049222	0.337284
H	1.833309	-2.832901	0.690544
H	3.050801	-1.947432	1.612254
H	4.561348	0.613291	1.604455
H	-0.639891	1.905999	-1.801852
H	-0.891857	2.972461	-0.399533
H	6.629753	0.129818	2.531833
H	7.880997	-0.079282	1.306426
H	7.230314	-1.481122	2.130913
H	5.488830	-1.615896	-1.241580
H	6.541931	-2.530468	-0.162119
H	7.171896	-1.140404	-1.019040
H	-4.939902	0.493538	2.500860
H	-5.691454	1.623331	1.407402
H	-4.881415	-1.601906	-1.389210
H	-3.718152	-2.476074	-0.430529
H	-6.952727	-0.612158	1.725191
H	-6.672843	-0.128219	0.066697
H	-6.151472	-2.552787	0.443739
H	-4.937258	-2.102902	1.621332

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	1.344916
O1	C14	1.417132
O2	C12	1.200693
O3	C23	1.199214
O4	C24	1.199547
N5	C24	1.391846
N5	C23	1.393049
N5	C14	1.424917
C6	C9	1.508742
C6	C10	1.508496
C6	C7	1.498309
C6	C8	1.522098
C7	C11	1.485755
C7	H25	1.087364
C7	C8	1.503804
C8	C12	1.477174
C8	H26	1.085036
C9	H28	1.087150
C9	H27	1.092119
C9	H29	1.091615
C10	H32	1.089104
C10	H31	1.091282
C10	H30	1.091973
C11	H33	1.086341
C11	C13	1.333240
C13	C15	1.498143
C13	C16	1.498375
C14	H34	1.088927
C14	H35	1.089448
C15	H36	1.089311
C15	H37	1.092947
C15	H38	1.092846
C16	H40	1.092945
C16	H39	1.088256
C16	H41	1.093004
C17	C23	1.489260
C17	C19	1.484714
C17	C18	1.332720
C18	C24	1.487378
C18	C20	1.483711
C19	H42	1.094798
C19	H43	1.092238
C19	C21	1.530431
C20	H44	1.094854
C20	H45	1.092358
C20	C22	1.530310
C21	H47	1.093880
C21	H46	1.090946
C21	C22	1.528939
C22	H48	1.090969
C22	H49	1.093821

Total SCF energy

	Value	Units
Total Energy	-1094.85465786	Eh
Nuclear Repulsion	2061.86031259	Eh
Electronic Energy	-3156.71497045	Eh
One Electron Energy	-5585.64997095	Eh
Two Electron Energy	2428.93500050	Eh
Potential Energy	-2184.95521967	Eh
Kinetic Energy	1090.10056181	Eh
Virial Ratio	2.00436115
Dispersion correction	-0.023315813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.92875	-20.86455	-0.93580
y	-19.84057	18.73521	-1.10536
z	5.57187	-4.82706	0.74482
μ [Debye]			4.13953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85465786	Eh
Final Single Point Energy	-1094.87797368
Nuclear Repulsion	2061.86031259	Eh
Dispersion correction	-0.023315813	Eh

Report data

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