Tetramethrin_RR_CONF47_water

Title:	Tetramethrin_RR_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464370
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF47_water
O	-0.565139	1.212892	1.588989
O	-0.188596	-0.969212	1.262939
O	2.781981	-0.708279	1.998204
O	1.132530	2.847108	-0.307431
N	1.755468	1.191773	1.171838
C	-2.207309	-0.094633	-1.109284
C	-2.725424	-1.199461	-0.246977
C	-2.181642	0.044157	0.408471
C	-0.919184	-0.299127	-1.869151
C	-3.183887	0.806128	-1.823531
C	-4.173501	-1.523343	-0.153874
C	-0.895217	0.000732	1.120350
C	-4.782341	-1.966053	0.949206
C	0.729263	1.391360	2.149796
C	-6.244604	-2.290615	0.959457
C	-4.074936	-2.163421	2.254811
C	3.228716	0.106726	-0.232840
C	2.756896	1.156622	-0.906328
C	4.208474	-0.873362	-0.759761
C	3.139940	1.528316	-2.289224
C	4.313995	-0.717392	-2.277900
C	4.391518	0.749664	-2.698083
C	2.598900	0.084047	1.109357
C	1.787671	1.869465	-0.042849
H	-2.059899	-2.056992	-0.176839
H	-2.897861	0.752790	0.810710
H	-0.227635	-0.975532	-1.369106
H	-1.134586	-0.725458	-2.850723
H	-0.405834	0.651613	-2.031251
H	-4.097582	0.969066	-1.252102
H	-2.734365	1.782413	-2.013210
H	-3.464767	0.379639	-2.788661
H	-4.761001	-1.410879	-1.060937
H	0.906286	0.720883	2.989756
H	0.738444	2.415642	2.511796
H	-6.770325	-1.701875	1.715779
H	-6.715739	-2.100063	-0.004745
H	-6.410304	-3.339845	1.216424
H	-2.993696	-2.061211	2.180208
H	-4.428090	-1.441690	2.996422
H	-4.291128	-3.152993	2.664074
H	5.179801	-0.706001	-0.283807
H	3.911166	-1.889517	-0.491313
H	2.305438	1.304127	-2.961729
H	3.306243	2.605226	-2.364067
H	5.189804	-1.257158	-2.639499
H	3.442303	-1.181996	-2.747263
H	4.530747	0.823402	-3.777113
H	5.268164	1.212144	-2.236179

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	1.340860
O1	C14	1.421911
O2	C12	1.208485
O3	C23	1.204719
O4	C24	1.206233
N5	C24	1.391319
N5	C14	1.431549
N5	C23	1.393678
C6	C7	1.494209
C6	C8	1.524304
C6	C9	1.509464
C6	C10	1.508384
C7	C8	1.507281
C7	C11	1.486773
C7	H25	1.087751
C8	C12	1.470900
C8	H26	1.084862
C9	H29	1.092571
C9	H28	1.091623
C9	H27	1.088948
C10	H30	1.089917
C10	H31	1.091412
C10	H32	1.091908
C11	H33	1.086539
C11	C13	1.335464
C13	C15	1.497885
C13	C16	1.497992
C14	H35	1.086408
C14	H34	1.089224
C15	H38	1.092873
C15	H37	1.089937
C15	H36	1.093170
C16	H41	1.092469
C16	H39	1.088620
C16	H40	1.093435
C17	C23	1.482793
C17	C19	1.482614
C17	C18	1.333597
C18	C24	1.480925
C18	C20	1.482323
C19	H42	1.094540
C19	C21	1.529774
C19	H43	1.092258
C20	C22	1.529677
C20	H45	1.092242
C20	H44	1.094951
C21	C22	1.528011
C21	H46	1.090478
C21	H47	1.093620
C22	H49	1.093504
C22	H48	1.090471

Solvation input


CPCM Dielectric	-0.03870437Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86722220	Eh
Nuclear Repulsion	2164.63418514	Eh
Electronic Energy	-3259.50140734	Eh
One Electron Energy	-5791.81689559	Eh
Two Electron Energy	2532.31548824	Eh
Potential Energy	-2184.91061823	Eh
Kinetic Energy	1090.04339603	Eh
Virial Ratio	2.00442535
Dispersion correction	-0.026067647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.80149	17.95668	0.15519
y	-9.95766	10.28860	0.33094
z	-13.69762	12.27991	-1.41771
μ [Debye]			3.72137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8672222	Eh
Final Single Point Energy	-1094.89328985
CPCM Dielectric	-0.03870437	Eh
Nuclear Repulsion	2164.63418514	Eh
Dispersion correction	-0.026067647	Eh

Report data

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