isoxaben_CONF451_octanol

Title:	isoxaben_CONF451_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371483
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoxaben_CONF451_octanol
O	1.780223	-0.931064	-1.287700
O	-1.080344	0.754246	1.124413
O	-2.717170	-1.481446	2.103832
O	-2.593895	0.338232	-2.222746
N	3.078935	-0.506654	-1.118017
N	-0.331781	-0.618207	-0.509094
C	4.286315	1.096231	0.292891
C	4.091201	2.609551	0.062113
C	4.448815	0.867494	1.809665
C	3.047707	0.383867	-0.171261
C	5.525041	0.603710	-0.453046
C	3.863363	3.030837	-1.381498
C	4.557753	-0.583990	2.250922
C	1.726956	0.577456	0.319355
C	0.993315	-0.280880	-0.433133
C	-1.310699	-0.066710	0.261900
C	-2.685721	-0.567555	-0.031425
C	-3.388155	-1.259003	0.965538
C	-3.294781	-0.313325	-1.256256
C	-4.689759	-1.684408	0.721774
C	-4.598264	-0.728365	-1.499031
C	-5.277127	-1.413587	-0.507006
C	-3.373288	-2.149777	3.165726
C	-2.766538	1.750215	-2.233215
H	3.249894	2.952148	0.672061
H	4.975239	3.121351	0.454604
H	5.340114	1.413976	2.132448
H	5.712441	-0.457603	-0.290471
H	6.403029	1.151741	-0.104576
H	5.449041	0.752763	-1.529826
H	4.724238	2.818068	-2.015919
H	2.995599	2.536088	-1.822107
H	3.682000	4.105483	-1.437262
H	3.679496	-1.166453	1.966437
H	5.434802	-1.080514	1.834622
H	4.641913	-0.642254	3.337257
H	-0.591891	-1.311201	-1.200298
H	-5.252088	-2.228631	1.467584
H	-5.062814	-0.525110	-2.455235
H	-6.289567	-1.750450	-0.688313
H	-3.663641	-3.166794	2.891082
H	-4.255747	-1.602955	3.506776
H	-2.656844	-2.200295	3.982429
H	-3.811176	2.026850	-2.396104
H	-2.424113	2.208670	-1.301767
H	-2.168342	2.138395	-3.055370
H	1.403057	1.246099	1.094537
H	3.606280	1.335112	2.327886

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	N5	1.376797
O1	C15	1.331258
O2	C16	1.212832
O3	C23	1.415901
O3	C18	1.339931
O4	C24	1.422537
O4	C19	1.360099
N5	C10	1.300135
N6	C16	1.362667
N6	C15	1.369467
N6	H37	1.012749
C7	C9	1.542508
C7	C8	1.543200
C7	C10	1.502348
C7	C11	1.527560
C8	H25	1.094169
C8	H26	1.094309
C8	C12	1.520988
C9	H27	1.094187
C9	H48	1.094114
C9	C13	1.520980
C10	C14	1.422169
C11	H30	1.089701
C11	H28	1.089924
C11	H29	1.092077
C12	H31	1.090352
C12	H33	1.091268
C12	H32	1.091754
C13	H36	1.091147
C13	H35	1.090439
C13	H34	1.091572
C14	H47	1.073732
C14	C15	1.356911
C16	C17	1.492505
C17	C19	1.391330
C17	C18	1.401945
C18	C20	1.390886
C19	C21	1.389340
C20	H38	1.081030
C20	C22	1.388613
C21	C22	1.383654
C21	H39	1.082333
C22	H40	1.082305
C23	H43	1.087588
C23	H42	1.092732
C23	H41	1.092730
C24	H45	1.093175
C24	H46	1.088329
C24	H44	1.092853

Solvation input


CPCM Dielectric	-0.03283901Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1110.84993508	Eh
Nuclear Repulsion	2108.23611607	Eh
Electronic Energy	-3219.08605115	Eh
One Electron Energy	-5701.77346750	Eh
Two Electron Energy	2482.68741635	Eh
Potential Energy	-2216.87052025	Eh
Kinetic Energy	1106.02058517	Eh
Virial Ratio	2.00436642
Dispersion correction	-0.022962513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.24888	-25.26914	-2.02026
y	11.10541	-11.33179	-0.22638
z	6.71464	-6.16874	0.54590
μ [Debye]			5.35029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84993508	Eh
Final Single Point Energy	-1110.87289759
CPCM Dielectric	-0.03283901	Eh
Nuclear Repulsion	2108.23611607	Eh
Dispersion correction	-0.022962513	Eh

Report data

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