Tetramethrin_RR_CONF37_water

Title:	Tetramethrin_RR_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443960
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_CONF37_water
O	-0.599297	1.543075	1.444945
O	-0.261105	-0.667157	1.348007
O	2.700597	-0.377424	2.149171
O	1.157475	2.843437	-0.663540
N	1.724422	1.400979	1.042589
C	-2.309675	0.008340	-1.071811
C	-2.810623	-1.018784	-0.104613
C	-2.255029	0.284099	0.423085
C	-1.033237	-0.277038	-1.827185
C	-3.284255	0.852253	-1.854448
C	-4.244690	-1.352524	0.058468
C	-0.956633	0.293133	1.117046
C	-4.726306	-2.243921	0.929923
C	0.700922	1.759142	1.975823
C	-6.189913	-2.560245	0.989154
C	-3.877953	-3.000957	1.905795
C	3.223509	0.123853	-0.156981
C	2.779099	1.073214	-0.981429
C	4.214219	-0.920171	-0.514262
C	3.207677	1.251730	-2.389493
C	4.364092	-0.975057	-2.035582
C	4.465901	0.421801	-2.647484
C	2.554931	0.288389	1.155987
C	1.795266	1.906121	-0.250707
H	-2.133339	-1.856952	0.025707
H	-2.960770	1.029034	0.774760
H	-0.505424	0.649010	-2.065833
H	-0.348404	-0.925316	-1.282310
H	-1.265424	-0.773887	-2.770843
H	-3.620510	0.324941	-2.749255
H	-4.165683	1.127829	-1.276239
H	-2.804944	1.777897	-2.177912
H	-4.948919	-0.844840	-0.593627
H	0.859095	1.204365	2.900047
H	0.739002	2.822352	2.196611
H	-6.761746	-2.004897	0.246143
H	-6.365576	-3.626223	0.822700
H	-6.601582	-2.331417	1.975389
H	-4.286758	-2.908960	2.914847
H	-3.875722	-4.069102	1.672596
H	-2.843411	-2.663015	1.938374
H	5.172345	-0.685984	-0.039382
H	3.907753	-1.889396	-0.114554
H	2.393474	0.939586	-3.051573
H	3.383579	2.308106	-2.604357
H	5.245790	-1.562060	-2.294024
H	3.502556	-1.495625	-2.462401
H	4.640912	0.348758	-3.721076
H	5.330244	0.938706	-2.222208

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	1.340732
O1	C14	1.420945
O2	C12	1.207998
O3	C23	1.204550
O4	C24	1.206553
N5	C24	1.390252
N5	C14	1.430650
N5	C23	1.393004
C6	C8	1.521099
C6	C9	1.510405
C6	C10	1.508150
C6	C7	1.497132
C7	C11	1.481393
C7	H25	1.085460
C7	C8	1.511507
C8	C12	1.472242
C8	H26	1.084746
C9	H27	1.092293
C9	H29	1.091449
C9	H28	1.089105
C10	H31	1.089579
C10	H32	1.091414
C10	H30	1.091698
C11	H33	1.085776
C11	C13	1.336404
C13	C15	1.498571
C13	C16	1.498377
C14	H34	1.089489
C14	H35	1.086560
C15	H38	1.092929
C15	H37	1.093103
C15	H36	1.089711
C16	H41	1.088827
C16	H40	1.093307
C16	H39	1.092598
C17	C23	1.482550
C17	C19	1.482950
C17	C18	1.333605
C18	C20	1.482630
C18	C24	1.481761
C19	C21	1.529670
C19	H42	1.094696
C19	H43	1.092284
C20	C22	1.529205
C20	H45	1.092263
C20	H44	1.094856
C21	C22	1.528398
C21	H46	1.090301
C21	H47	1.093348
C22	H49	1.093224
C22	H48	1.090213

Solvation input


CPCM Dielectric	-0.03885451Eh
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	-1094.86758746	Eh
Nuclear Repulsion	2153.87074574	Eh
Electronic Energy	-3248.73833320	Eh
One Electron Energy	-5770.34224058	Eh
Two Electron Energy	2521.60390738	Eh
Potential Energy	-2184.91419180	Eh
Kinetic Energy	1090.04660434	Eh
Virial Ratio	2.00442273
Dispersion correction	-0.025388880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.19933	17.48275	0.28342
y	-13.92433	13.98476	0.06043
z	-13.42271	11.97308	-1.44963
μ [Debye]			3.75756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86758746	Eh
Final Single Point Energy	-1094.89297634
CPCM Dielectric	-0.03885451	Eh
Nuclear Repulsion	2153.87074574	Eh
Dispersion correction	-0.025388880	Eh

Report data

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