Tralomethrin_CONF50_water

Title:	Tralomethrin_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403449
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF50_water
Br	3.475529	-1.713955	-1.484793
Br	3.208126	0.993224	0.646372
Br	1.472272	-0.746323	2.596780
Br	4.351500	-1.684135	1.831573
O	-2.547301	-1.154901	0.827247
O	-1.497176	0.603390	-0.072342
O	-5.550400	2.822406	-2.241363
N	-5.256918	-1.756408	2.597511
C	-0.018723	-1.883901	-1.462132
C	0.883861	-1.076965	-0.579798
C	-0.439343	-1.548321	-0.040624
C	2.165958	-1.623149	-0.024499
C	0.246775	-3.345591	-1.728695
C	-0.657418	-1.178385	-2.632478
C	-1.505453	-0.565377	0.220047
C	2.760729	-0.818363	1.143962
C	-3.709624	-0.355098	1.025863
C	-4.417637	-0.052244	-0.273483
C	-4.565755	-1.151826	1.905197
C	-4.654519	1.267975	-0.623248
C	-4.798972	-1.091784	-1.113967
C	-5.262068	1.547593	-1.840690
C	-5.422139	-0.796407	-2.315596
C	-5.648231	0.520223	-2.689068
C	-4.695062	3.859420	-1.959628
C	-3.312473	3.721468	-1.994199
C	-5.279119	5.090820	-1.698454
C	-2.518134	4.833242	-1.750421
C	-4.471292	6.195372	-1.470206
C	-3.088846	6.071661	-1.488448
H	0.922591	-0.024545	-0.842553
H	-0.437105	-2.400188	0.630411
H	2.035890	-2.650670	0.326100
H	-0.686893	-3.842297	-1.997168
H	0.936329	-3.468877	-2.564207
H	0.653805	-3.875153	-0.867450
H	-0.038712	-1.312584	-3.520854
H	-1.640580	-1.601691	-2.846444
H	-0.775320	-0.107717	-2.478061
H	-3.466033	0.571321	1.556355
H	-4.357905	2.064319	0.048076
H	-4.616959	-2.122570	-0.836256
H	-5.727629	-1.596711	-2.975727
H	-6.124725	0.750241	-3.633378
H	-2.849684	2.765763	-2.206644
H	-6.357627	5.183374	-1.680278
H	-1.441608	4.725920	-1.773361
H	-4.929459	7.154989	-1.269865
H	-2.461210	6.932806	-1.302757

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C12	1.963589
Br2	C16	1.931219
Br3	C16	1.943191
Br4	C16	1.937246
O5	C17	1.424826
O5	C15	1.342266
O6	C15	1.204814
O7	C25	1.373454
O7	C22	1.367049
N8	C19	1.150011
C9	C13	1.509332
C9	C11	1.519941
C9	C10	1.498104
C9	C14	1.508441
C10	H31	1.085416
C10	C11	1.504578
C10	C12	1.500149
C11	H32	1.084422
C11	C15	1.473336
C12	H33	1.093452
C12	C16	1.538419
C13	H36	1.089886
C13	H35	1.090305
C13	H34	1.091114
C14	H37	1.090880
C14	H39	1.088152
C14	H38	1.091594
C17	C18	1.510398
C17	H40	1.094993
C17	C19	1.463203
C18	C20	1.386155
C18	C21	1.390134
C20	H41	1.082968
C20	C22	1.389053
C21	C23	1.385459
C21	H42	1.082946
C22	C24	1.387212
C23	C24	1.387124
C23	H43	1.081473
C24	H44	1.082440
C25	C27	1.387689
C25	C26	1.389884
C26	C28	1.387964
C26	H45	1.082903
C27	C29	1.387342
C27	H46	1.082625
C28	H47	1.082106
C28	C30	1.388533
C29	C30	1.388090
C29	H48	1.082090
C30	H49	1.081656

Solvation input


CPCM Dielectric	-0.03612662Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.12937997	Eh
Nuclear Repulsion	5559.26699628	Eh
Electronic Energy	-16986.39637625	Eh
One Electron Energy	-26948.96994905	Eh
Two Electron Energy	9962.57357280	Eh
Potential Energy	-22834.77971496	Eh
Kinetic Energy	11407.65033499	Eh
Virial Ratio	2.00170754
Dispersion correction	-0.030307677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-154.26859	154.66659	0.39800
y	35.37225	-35.77086	-0.39861
z	-59.42158	58.07094	-1.35064
μ [Debye]			3.71964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12937997	Eh
Final Single Point Energy	-11427.15968765
CPCM Dielectric	-0.03612662	Eh
Nuclear Repulsion	5559.26699628	Eh
Dispersion correction	-0.030307677	Eh

Report data

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