isoxaben_CONF248_octanol

Title:	isoxaben_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371492
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_CONF248_octanol
O	1.084657	1.702988	0.807556
O	-0.704929	-1.762382	-0.498395
O	-2.694878	-2.155130	1.727658
O	-2.753778	0.756800	-1.870936
N	2.458969	1.751389	0.806930
N	-0.671001	0.366483	0.268676
C	4.325332	0.306222	0.122322
C	4.642309	0.385137	-1.386470
C	5.183407	1.285684	0.944580
C	2.862900	0.620118	0.306737
C	4.564991	-1.131473	0.596370
C	4.514005	1.765489	-2.010309
C	6.687820	1.130528	0.774396
C	1.763924	-0.212580	-0.044944
C	0.687474	0.536356	0.303891
C	-1.303111	-0.772522	-0.135372
C	-2.792457	-0.693970	-0.066308
C	-3.471235	-1.447529	0.893616
C	-3.502466	0.084580	-0.981895
C	-4.862485	-1.411969	0.948411
C	-4.894367	0.117109	-0.936926
C	-5.546731	-0.630947	0.030213
C	-3.306978	-2.918234	2.751304
C	-3.398913	1.573205	-2.831419
H	5.657612	0.009768	-1.541579
H	3.986993	-0.313939	-1.914787
H	4.910733	2.313705	0.698005
H	4.320724	-1.251223	1.653595
H	5.608234	-1.418027	0.460536
H	3.965618	-1.847876	0.032634
H	4.727468	1.719113	-3.079330
H	3.509231	2.176522	-1.899222
H	5.212782	2.481340	-1.574985
H	7.013988	1.324894	-0.248546
H	7.207961	1.844181	1.415178
H	7.043279	0.137290	1.051203
H	-1.238203	1.141411	0.589408
H	-5.415639	-1.976123	1.685940
H	-5.471082	0.707565	-1.634719
H	-6.628098	-0.605070	0.069712
H	-3.877019	-2.291661	3.441655
H	-2.498489	-3.395933	3.299954
H	-3.960661	-3.694517	2.346327
H	-3.977275	2.373864	-2.363979
H	-2.609503	2.019064	-3.432196
H	-4.052596	0.992600	-3.486773
H	1.790826	-1.195033	-0.477526
H	4.930276	1.159411	2.001294

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	1.375164
O1	C15	1.331339
O2	C16	1.212201
O3	C23	1.415926
O3	C18	1.341289
O4	C24	1.416066
O4	C19	1.342687
N5	C10	1.301202
N6	H37	1.012472
N6	C15	1.369508
N6	C16	1.363873
C7	C10	1.507066
C7	C11	1.532686
C7	C8	1.543747
C7	C9	1.540048
C8	H26	1.094196
C8	H25	1.093527
C8	C12	1.520200
C9	H27	1.091777
C9	C13	1.521938
C9	H48	1.093922
C10	C14	1.422959
C11	H30	1.090999
C11	H29	1.090376
C11	H28	1.091664
C12	H31	1.091111
C12	H32	1.091265
C12	H33	1.090981
C13	H35	1.091077
C13	H34	1.091134
C13	H36	1.090640
C14	H47	1.073809
C14	C15	1.356958
C16	C17	1.493014
C17	C18	1.396440
C17	C19	1.395906
C18	C20	1.392783
C19	C21	1.393007
C20	H38	1.080832
C20	C22	1.386101
C21	H39	1.080812
C21	C22	1.385830
C22	H40	1.082398
C23	H42	1.087597
C23	H41	1.092760
C23	H43	1.092668
C24	H45	1.087608
C24	H44	1.092729
C24	H46	1.092654

Solvation input


CPCM Dielectric	-0.03495232Eh
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	-1110.85370285	Eh
Nuclear Repulsion	2081.08176917	Eh
Electronic Energy	-3191.93547202	Eh
One Electron Energy	-5647.69074830	Eh
Two Electron Energy	2455.75527628	Eh
Potential Energy	-2216.86439314	Eh
Kinetic Energy	1106.01069029	Eh
Virial Ratio	2.00437881
Dispersion correction	-0.021981454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.21339	-30.45489	-2.24151
y	2.81087	-2.60579	0.20508
z	-3.13581	3.12914	-0.00667
μ [Debye]			5.72128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85370285	Eh
Final Single Point Energy	-1110.87568431
CPCM Dielectric	-0.03495232	Eh
Nuclear Repulsion	2081.08176917	Eh
Dispersion correction	-0.021981454	Eh

Report data

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