Tetramethrin_RR_CONF152_water

Title:	Tetramethrin_RR_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414859
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_CONF152_water
O	-0.267594	1.265790	0.791100
O	-1.371863	2.056697	-0.995405
O	1.581095	0.204351	-1.574808
O	3.037689	1.672365	2.471051
N	2.026992	1.209460	0.447361
C	-3.791588	0.651569	0.451491
C	-3.325460	-0.175025	-0.703651
C	-2.315667	0.293347	0.317370
C	-4.277402	2.055158	0.192882
C	-4.522557	-0.031350	1.580751
C	-3.627588	-1.624781	-0.817780
C	-1.305570	1.293306	-0.061257
C	-4.678424	-2.122372	-1.474978
C	0.881474	2.056853	0.514285
C	-4.911376	-3.598483	-1.576865
C	-5.700811	-1.266155	-2.156845
C	3.514696	-0.406863	-0.246668
C	3.954189	0.046187	0.928498
C	4.165168	-1.470009	-1.049957
C	5.194878	-0.401728	1.605378
C	5.211243	-2.185249	-0.192982
C	6.049670	-1.201242	0.620838
C	2.272430	0.323291	-0.593430
C	2.999715	1.066235	1.429544
H	-3.289983	0.365439	-1.645576
H	-1.967230	-0.451113	1.024805
H	-3.836242	2.508596	-0.691793
H	-5.358690	2.039980	0.043253
H	-4.075588	2.706258	1.045611
H	-4.469753	0.568517	2.490898
H	-5.577322	-0.157428	1.327867
H	-4.116670	-1.016680	1.806362
H	-2.940094	-2.313998	-0.336028
H	1.016543	2.767448	1.326514
H	0.770694	2.606438	-0.417565
H	-5.878188	-3.872340	-1.147179
H	-4.936870	-3.919163	-2.621445
H	-4.138997	-4.173436	-1.066552
H	-6.702710	-1.500867	-1.788844
H	-5.535825	-0.199566	-2.012294
H	-5.716069	-1.461297	-3.232390
H	3.416723	-2.173966	-1.420879
H	4.626809	-1.025341	-1.936966
H	5.746808	0.458653	1.990705
H	4.934250	-1.009336	2.477519
H	4.706467	-2.878099	0.485905
H	5.856807	-2.787227	-0.833120
H	6.554644	-0.509844	-0.059408
H	6.830758	-1.733180	1.164795

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	1.422239
O1	C12	1.343378
O2	C12	1.208219
O3	C23	1.206314
O4	C24	1.205642
N5	C14	1.426452
N5	C23	1.388806
N5	C24	1.389743
C6	C8	1.524682
C6	C10	1.508616
C6	C7	1.494954
C6	C9	1.507633
C7	C8	1.510476
C7	H25	1.086546
C7	C11	1.485294
C8	H26	1.084478
C8	C12	1.470909
C9	H27	1.087602
C9	H28	1.091697
C9	H29	1.091699
C10	H30	1.091328
C10	H31	1.091959
C10	H32	1.089275
C11	H33	1.086164
C11	C13	1.335576
C13	C15	1.497849
C13	C16	1.497773
C14	H34	1.087614
C14	H35	1.087502
C15	H36	1.092865
C15	H37	1.092993
C15	H38	1.089752
C16	H40	1.088911
C16	H41	1.093211
C16	H39	1.092848
C17	C18	1.333950
C17	C19	1.482790
C17	C23	1.482091
C18	C24	1.484104
C18	C20	1.482600
C19	H43	1.094361
C19	H42	1.092387
C19	C21	1.529787
C20	C22	1.529448
C20	H45	1.094415
C20	H44	1.092410
C21	H47	1.090370
C21	C22	1.527590
C21	H46	1.093493
C22	H48	1.093510
C22	H49	1.090388

Solvation input


CPCM Dielectric	-0.03817134Eh
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	-1094.86848596	Eh
Nuclear Repulsion	2052.98905004	Eh
Electronic Energy	-3147.85753600	Eh
One Electron Energy	-5568.40326509	Eh
Two Electron Energy	2420.54572910	Eh
Potential Energy	-2184.90854542	Eh
Kinetic Energy	1090.04005947	Eh
Virial Ratio	2.00442959
Dispersion correction	-0.022628650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.61982	23.47212	0.85230
y	-16.18610	14.55243	-1.63367
z	-3.65524	4.22466	0.56942
μ [Debye]			4.90213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86848596	Eh
Final Single Point Energy	-1094.89111461
CPCM Dielectric	-0.03817134	Eh
Nuclear Repulsion	2052.98905004	Eh
Dispersion correction	-0.022628650	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License