Tetramethrin_RS_CONF107_water

Title:	Tetramethrin_RS_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414623
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_RS_CONF107_water
O	0.979867	-1.871393	0.177587
O	1.997788	-0.591990	1.716176
O	-0.967881	0.537862	1.690619
O	-2.119664	-3.043374	-0.857214
N	-1.281527	-1.479827	0.616810
C	4.231098	-0.171209	-0.419150
C	3.179108	0.828755	-0.743551
C	2.798737	-0.649590	-0.544205
C	5.127562	-0.615550	-1.551952
C	4.944059	-0.140878	0.910026
C	2.748639	1.881750	0.205505
C	1.932271	-1.004572	0.583943
C	1.575922	2.515827	0.123141
C	-0.105287	-2.171649	1.040313
C	1.214986	3.620069	1.065996
C	0.555928	2.177456	-0.927222
C	-2.807158	0.184674	0.155231
C	-3.144586	-0.865396	-0.594994
C	-3.545010	1.469812	0.205066
C	-4.300772	-0.918046	-1.522044
C	-4.919393	1.293775	-0.443725
C	-4.843864	0.495127	-1.744475
C	-1.590026	-0.160661	0.929224
C	-2.167245	-1.952260	-0.346330
H	3.109126	1.112960	-1.790387
H	2.568187	-1.186353	-1.456387
H	4.601691	-0.623221	-2.507363
H	5.982522	0.055904	-1.648319
H	5.512337	-1.621361	-1.374313
H	4.342251	0.233526	1.732559
H	5.290950	-1.139811	1.179395
H	5.824562	0.499234	0.830755
H	3.446678	2.171692	0.984638
H	0.111979	-1.921697	2.075949
H	-0.283876	-3.241225	0.970554
H	0.979187	4.538202	0.521978
H	0.320745	3.364229	1.640081
H	2.017942	3.840996	1.769009
H	0.812157	2.637752	-1.885399
H	0.477673	1.103283	-1.102883
H	-0.433954	2.546429	-0.655907
H	-3.642623	1.811107	1.237990
H	-2.963244	2.239079	-0.313504
H	-4.008223	-1.377251	-2.469029
H	-5.072283	-1.568059	-1.097657
H	-5.583411	0.781006	0.257427
H	-5.360576	2.272844	-0.633107
H	-4.198913	1.020192	-2.454137
H	-5.831547	0.435919	-2.202899

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	1.350399
O1	C14	1.418453
O2	C12	1.206842
O3	C23	1.206118
O4	C24	1.205735
N5	C23	1.390314
N5	C14	1.428815
N5	C24	1.391161
C6	C10	1.508623
C6	C9	1.511399
C6	C8	1.515304
C6	C7	1.487228
C7	C11	1.481489
C7	H25	1.086985
C7	C8	1.539456
C8	H26	1.083210
C8	C12	1.466115
C9	H28	1.091372
C9	H29	1.091450
C9	H27	1.090600
C10	H30	1.085777
C10	H31	1.091220
C10	H32	1.091473
C11	H33	1.085529
C11	C13	1.335703
C13	C16	1.502713
C13	C15	1.496195
C14	H35	1.086625
C14	H34	1.087301
C15	H38	1.089851
C15	H36	1.092943
C15	H37	1.093021
C16	H40	1.091251
C16	H39	1.093448
C16	H41	1.090697
C17	C23	1.483149
C17	C18	1.333920
C17	C19	1.482730
C18	C24	1.482667
C18	C20	1.482889
C19	H43	1.095052
C19	H42	1.092219
C19	C21	1.529983
C20	H44	1.092353
C20	H45	1.094464
C20	C22	1.530190
C21	C22	1.528232
C21	H47	1.090451
C21	H46	1.093374
C22	H49	1.090493
C22	H48	1.093286

Solvation input


CPCM Dielectric	-0.04298355Eh
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	-1094.86648630	Eh
Nuclear Repulsion	2181.72695094	Eh
Electronic Energy	-3276.59343723	Eh
One Electron Energy	-5826.37338603	Eh
Two Electron Energy	2549.77994880	Eh
Potential Energy	-2184.90259397	Eh
Kinetic Energy	1090.03610768	Eh
Virial Ratio	2.00443139
Dispersion correction	-0.026631442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.58553	-8.98642	-1.40089
y	17.65923	-16.88335	0.77588
z	-7.85283	6.21502	-1.63781
μ [Debye]			5.82228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8664863	Eh
Final Single Point Energy	-1094.89311774
CPCM Dielectric	-0.04298355	Eh
Nuclear Repulsion	2181.72695094	Eh
Dispersion correction	-0.026631442	Eh

Report data

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