Tralomethrin_CONF77_octanol

Title:	Tralomethrin_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403497
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_CONF77_octanol
Br	3.489299	-2.493042	-1.165880
Br	3.554119	0.604593	0.377511
Br	1.487353	-0.440314	2.496918
Br	4.215124	-1.919016	2.134605
O	-2.308879	-0.492076	0.836287
O	-1.141662	0.725481	-0.628346
O	-5.299142	2.846278	-2.917940
N	-4.608542	0.106250	3.124062
C	0.001568	-2.141778	-1.351756
C	0.990894	-1.319348	-0.589008
C	-0.407526	-1.478094	-0.047360
C	2.150106	-1.918680	0.149609
C	0.049466	-3.650454	-1.314311
C	-0.478843	-1.602190	-2.675773
C	-1.285250	-0.295490	-0.008126
C	2.810082	-0.986579	1.180435
C	-3.263266	0.559998	0.931344
C	-4.196959	0.585880	-0.255155
C	-4.007270	0.291003	2.163419
C	-4.303448	1.744473	-1.010007
C	-4.922219	-0.552189	-0.587345
C	-5.168584	1.768007	-2.097695
C	-5.766370	-0.518056	-1.685345
C	-5.900420	0.638078	-2.438003
C	-5.128129	4.123034	-2.453171
C	-4.421149	4.997189	-3.266158
C	-5.691992	4.559726	-1.260629
C	-4.281999	6.323498	-2.882876
C	-5.532087	5.885397	-0.883481
C	-4.829552	6.771809	-1.689043
H	1.195795	-0.353879	-1.041075
H	-0.546904	-2.171037	0.774650
H	1.846167	-2.823244	0.683057
H	-0.944503	-4.053746	-1.515509
H	0.721805	-4.036851	-2.081149
H	0.367906	-4.051231	-0.351958
H	-1.503121	-1.922525	-2.874834
H	-0.446370	-0.516555	-2.737153
H	0.151459	-1.992033	-3.476906
H	-2.769874	1.529962	1.052728
H	-3.711482	2.612897	-0.748220
H	-4.835924	-1.456523	0.002482
H	-6.337180	-1.396833	-1.954584
H	-6.566283	0.665612	-3.291368
H	-3.992073	4.642261	-4.194900
H	-6.255966	3.882770	-0.630950
H	-3.735663	7.005935	-3.521127
H	-5.969804	6.226243	0.045930
H	-4.714473	7.805365	-1.390256

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	1.963120
Br2	C16	1.931348
Br3	C16	1.944517
Br4	C16	1.937530
O5	C17	1.423640
O5	C15	1.341453
O6	C15	1.203192
O7	C25	1.369438
O7	C22	1.361071
N8	C19	1.148258
C9	C14	1.508301
C9	C13	1.509901
C9	C11	1.519633
C9	C10	1.495641
C10	C11	1.508032
C10	H31	1.085578
C10	C12	1.499509
C11	C15	1.473259
C11	H32	1.084111
C12	H33	1.093244
C12	C16	1.538500
C13	H35	1.090588
C13	H34	1.091375
C13	H36	1.090023
C14	H38	1.087854
C14	H37	1.091506
C14	H39	1.091363
C17	H40	1.094989
C17	C18	1.510044
C17	C19	1.464209
C18	C21	1.389803
C18	C20	1.386896
C20	H41	1.083105
C20	C22	1.389993
C21	H42	1.083126
C21	C23	1.385410
C22	C24	1.388572
C23	C24	1.386041
C23	H43	1.081925
C24	H44	1.082757
C25	C26	1.387413
C25	C27	1.389532
C26	C28	1.387575
C26	H45	1.082886
C27	C29	1.387521
C27	H46	1.082974
C28	C30	1.387816
C28	H47	1.082390
C29	C30	1.388601
C29	H48	1.082394
C30	H49	1.082014

Solvation input


CPCM Dielectric	-0.03049655Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14592367	Eh
Nuclear Repulsion	5483.75681350	Eh
Electronic Energy	-16910.90273717	Eh
One Electron Energy	-26798.26715568	Eh
Two Electron Energy	9887.36441851	Eh
Potential Energy	-22834.82038944	Eh
Kinetic Energy	11407.67446576	Eh
Virial Ratio	2.00170687
Dispersion correction	-0.029047437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-163.52633	163.24740	-0.27893
y	48.68475	-49.26429	-0.57954
z	-60.84095	59.62182	-1.21913
μ [Debye]			3.50357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14592367	Eh
Final Single Point Energy	-11427.17497111
CPCM Dielectric	-0.03049655	Eh
Nuclear Repulsion	5483.7568135	Eh
Dispersion correction	-0.029047437	Eh

Report data

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