Tetramethrin_1R_CONF173_gas

Title:	Tetramethrin_1R_CONF173_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408373
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_CONF173_gas
O	0.322536	0.698603	0.232493
O	1.836497	2.116221	1.055518
O	-2.267095	-0.519742	2.106338
O	-2.219797	1.974218	-1.698616
N	-1.949146	0.947623	0.351647
C	3.646325	0.597844	-1.066993
C	3.995392	0.207712	0.329228
C	2.549871	0.149926	-0.113176
C	3.761761	2.047322	-1.470443
C	3.949119	-0.361424	-2.193664
C	4.735049	-1.042092	0.644636
C	1.577753	1.104127	0.456839
C	4.532442	-1.800113	1.723052
C	-0.714060	1.527833	0.742738
C	5.343043	-3.034968	1.975238
C	3.498976	-1.493494	2.763262
C	-3.722714	-0.508234	0.172076
C	-3.709007	0.222579	-0.942629
C	-4.719471	-1.561344	0.489952
C	-4.676092	0.092435	-2.061154
C	-5.907054	-1.448173	-0.468467
C	-5.456795	-1.215066	-1.911162
C	-2.585962	-0.087084	1.034742
C	-2.564308	1.170089	-0.879052
H	4.208687	1.048725	0.985199
H	2.144553	-0.834883	-0.315567
H	3.576270	2.731287	-0.645626
H	3.060488	2.287664	-2.271625
H	4.768230	2.244740	-1.844418
H	4.974424	-0.230287	-2.546105
H	3.284482	-0.180121	-3.039678
H	3.831733	-1.403728	-1.897321
H	5.518578	-1.333348	-0.049251
H	-0.642818	2.534723	0.331585
H	-0.665580	1.579473	1.830567
H	6.069744	-3.219520	1.184969
H	4.700842	-3.915670	2.055233
H	5.886409	-2.960745	2.920508
H	3.957087	-1.436908	3.753664
H	2.751058	-2.288949	2.813929
H	2.978082	-0.555258	2.586789
H	-4.244373	-2.544154	0.406314
H	-5.042172	-1.478112	1.530087
H	-5.353950	0.952181	-2.056151
H	-4.154578	0.133821	-3.019967
H	-6.518125	-2.349792	-0.406852
H	-6.545837	-0.618518	-0.152049
H	-6.320947	-1.207647	-2.576983
H	-4.825482	-2.048806	-2.231890

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	1.338040
O1	C14	1.422148
O2	C12	1.204035
O3	C23	1.198827
O4	C24	1.198748
N5	C14	1.419519
N5	C24	1.393749
N5	C23	1.393834
C6	C9	1.509001
C6	C7	1.491135
C6	C8	1.520726
C6	C10	1.510386
C7	H25	1.087702
C7	C8	1.512809
C7	C11	1.486131
C8	H26	1.084017
C8	C12	1.476628
C9	H27	1.087446
C9	H28	1.091531
C9	H29	1.091701
C10	H30	1.092091
C10	H31	1.091033
C10	H32	1.089952
C11	H33	1.086382
C11	C13	1.333652
C13	C15	1.498512
C13	C16	1.498033
C14	H35	1.090133
C14	H34	1.089931
C15	H38	1.092836
C15	H37	1.092912
C15	H36	1.089348
C16	H41	1.087548
C16	H39	1.092686
C16	H40	1.093022
C17	C23	1.487873
C17	C19	1.484456
C17	C18	1.332983
C18	C20	1.484348
C18	C24	1.487331
C19	H42	1.094819
C19	H43	1.092220
C19	C21	1.530271
C20	H44	1.094842
C20	H45	1.092251
C20	C22	1.530214
C21	C22	1.529196
C21	H46	1.090927
C21	H47	1.093843
C22	H49	1.093867
C22	H48	1.090931

Total SCF energy

	Value	Units
Total Energy	-1094.85603259	Eh
Nuclear Repulsion	2058.55839494	Eh
Electronic Energy	-3153.41442753	Eh
One Electron Energy	-5578.91691461	Eh
Two Electron Energy	2425.50248708	Eh
Potential Energy	-2184.95258731	Eh
Kinetic Energy	1090.09655472	Eh
Virial Ratio	2.00436611
Dispersion correction	-0.022461210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.59965	-17.62292	-1.02327
y	-14.17166	12.97329	-1.19837
z	-3.88790	3.24396	-0.64394
μ [Debye]			4.32691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85603259	Eh
Final Single Point Energy	-1094.8784938
Nuclear Repulsion	2058.55839494	Eh
Dispersion correction	-0.022461210	Eh

Report data

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