isoxaben_CONF53_water

Title:	isoxaben_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371441
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_CONF53_water
O	1.195442	1.023313	2.349685
O	-3.231125	1.341007	1.671378
O	-1.513761	-1.703386	1.528715
O	-2.706832	1.780814	-1.275246
N	2.419811	0.676150	1.828057
N	-0.995084	1.293243	1.791579
C	3.325193	-0.114829	-0.305713
C	3.370186	-1.659147	-0.226737
C	3.084448	0.328169	-1.758702
C	2.210490	0.376855	0.577822
C	4.675161	0.411714	0.186237
C	2.109114	-2.405925	-0.634320
C	3.103126	1.831981	-1.994397
C	0.843255	0.542510	0.230057
C	0.270184	0.941354	1.391468
C	-2.180179	0.917438	1.230072
C	-2.119803	-0.012187	0.069723
C	-1.790506	-1.353695	0.260081
C	-2.420238	0.468512	-1.204553
C	-1.752093	-2.221377	-0.827192
C	-2.373389	-0.390983	-2.298767
C	-2.041324	-1.720442	-2.087433
C	-1.143995	-3.045781	1.799406
C	-2.992744	2.346523	-2.543741
H	4.203824	-1.989342	-0.853981
H	3.630970	-1.938584	0.797850
H	3.855493	-0.142817	-2.375536
H	5.461769	0.107224	-0.506462
H	4.929146	0.010475	1.167417
H	4.697953	1.498843	0.257806
H	1.259812	-2.150503	-0.000377
H	1.820917	-2.210915	-1.667729
H	2.267697	-3.481093	-0.541696
H	2.379669	2.354988	-1.366388
H	4.083587	2.267070	-1.800358
H	2.850316	2.055447	-3.031379
H	-1.061333	1.860112	2.631055
H	-1.499862	-3.265791	-0.711272
H	-2.587944	-0.046038	-3.300172
H	-2.006651	-2.390806	-2.936039
H	-0.955093	-3.100408	2.868496
H	-0.235181	-3.332361	1.266333
H	-1.944761	-3.743890	1.546802
H	-3.196912	3.399745	-2.368563
H	-2.144889	2.260383	-3.226479
H	-3.871792	1.889160	-3.002537
H	0.389552	0.401724	-0.734102
H	2.133575	-0.073272	-2.116670

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	1.375390
O1	C15	1.334541
O2	C16	1.215997
O3	C18	1.344732
O3	C23	1.418459
O4	C19	1.345091
O4	C24	1.418045
N5	C10	1.302490
N6	H37	1.015111
N6	C15	1.372887
N6	C16	1.364174
C7	C8	1.546991
C7	C11	1.530254
C7	C9	1.537980
C7	C10	1.504975
C8	H26	1.093559
C8	H25	1.094265
C8	C12	1.521218
C9	C13	1.522285
C9	H48	1.092454
C9	H27	1.093994
C10	C14	1.420462
C11	H28	1.091466
C11	H30	1.089721
C11	H29	1.090053
C12	H33	1.090740
C12	H32	1.090422
C12	H31	1.090155
C13	H35	1.090072
C13	H34	1.091477
C13	H36	1.090496
C14	H47	1.074835
C14	C15	1.355125
C16	C17	1.488038
C17	C19	1.394673
C17	C18	1.394387
C18	C20	1.391585
C19	C21	1.392204
C20	H38	1.080675
C20	C22	1.386650
C21	H39	1.080663
C21	C22	1.386503
C22	H40	1.081999
C23	H41	1.087024
C23	H42	1.091896
C23	H43	1.091967
C24	H45	1.091975
C24	H44	1.087037
C24	H46	1.091971

Solvation input


CPCM Dielectric	-0.04347124Eh
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	-1110.84293976	Eh
Nuclear Repulsion	2246.14594822	Eh
Electronic Energy	-3356.98888798	Eh
One Electron Energy	-5976.87155465	Eh
Two Electron Energy	2619.88266666	Eh
Potential Energy	-2216.86078126	Eh
Kinetic Energy	1106.01784150	Eh
Virial Ratio	2.00436259
Dispersion correction	-0.027365812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.22406	-22.43437	0.78970
y	-9.08634	7.56077	-1.52556
z	-18.76529	15.97308	-2.79222
μ [Debye]			8.33285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84293976	Eh
Final Single Point Energy	-1110.87030557
CPCM Dielectric	-0.04347124	Eh
Nuclear Repulsion	2246.14594822	Eh
Dispersion correction	-0.027365812	Eh

Report data

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