isoxaben_CONF88_octanol

Title:	isoxaben_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371471
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_CONF88_octanol
O	0.939809	2.135069	1.376647
O	-3.207426	0.668104	2.197338
O	-2.582717	-2.122496	1.354169
O	-1.701325	1.893129	-0.772894
N	2.121295	1.892360	0.722395
N	-1.018564	1.106321	1.993082
C	3.219089	0.004581	-0.405421
C	3.844269	-1.012899	0.578178
C	2.652074	-0.729610	-1.635641
C	2.078551	0.651202	0.332515
C	4.255529	1.046370	-0.825854
C	5.064774	-1.766616	0.070135
C	1.925509	0.153798	-2.639456
C	0.870031	0.026999	0.744589
C	0.206485	1.021019	1.378018
C	-2.190135	0.561782	1.545535
C	-2.152214	-0.141824	0.230725
C	-2.402538	-1.513680	0.172459
C	-1.924851	0.580706	-0.941841
C	-2.413922	-2.166310	-1.058475
C	-1.937448	-0.064656	-2.174951
C	-2.181905	-1.428724	-2.208421
C	-2.838990	-3.514425	1.374997
C	-1.430753	2.697055	-1.906149
H	4.116865	-0.480344	1.494163
H	3.076690	-1.737440	0.866140
H	3.474543	-1.237983	-2.144680
H	3.811102	1.865029	-1.391796
H	5.016945	0.591061	-1.460082
H	4.761424	1.484129	0.036102
H	4.848505	-2.365616	-0.815232
H	5.892780	-1.099496	-0.171817
H	5.422093	-2.452070	0.840180
H	1.104939	0.709992	-2.181887
H	2.593477	0.877478	-3.108488
H	1.495227	-0.453397	-3.437419
H	-1.086258	1.697166	2.814181
H	-2.595484	-3.229052	-1.134956
H	-1.765931	0.471023	-3.097819
H	-2.192840	-1.934965	-3.165086
H	-2.956813	-3.787437	2.421283
H	-2.010164	-4.089266	0.954690
H	-3.758900	-3.767966	0.842439
H	-0.533291	2.367983	-2.434942
H	-2.272892	2.715823	-2.601895
H	-1.264059	3.704506	-1.531711
H	0.559793	-0.992406	0.594638
H	1.975465	-1.519986	-1.296481

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	1.372174
O1	C15	1.333744
O2	C16	1.212861
O3	C23	1.415477
O3	C18	1.341477
O4	C24	1.415547
O4	C19	1.341999
N5	C10	1.301655
N6	H37	1.013846
N6	C15	1.373436
N6	C16	1.367260
C7	C11	1.528495
C7	C10	1.504492
C7	C9	1.540774
C7	C8	1.547121
C8	H25	1.094053
C8	H26	1.094102
C8	C12	1.521785
C9	H27	1.092712
C9	H48	1.094314
C9	C13	1.521825
C10	C14	1.421251
C11	H30	1.091114
C11	H28	1.089958
C11	H29	1.090553
C12	H32	1.090497
C12	H33	1.091097
C12	H31	1.090618
C13	H35	1.090819
C13	H34	1.091813
C13	H36	1.091134
C14	H47	1.076067
C14	C15	1.352628
C16	C17	1.491719
C17	C18	1.395724
C17	C19	1.395942
C18	C20	1.393289
C19	C21	1.391837
C20	H38	1.080849
C20	C22	1.385728
C21	H39	1.080766
C21	C22	1.386204
C22	H40	1.082408
C23	H42	1.092727
C23	H43	1.092765
C23	H41	1.087719
C24	H46	1.087634
C24	H44	1.092405
C24	H45	1.092526

Solvation input


CPCM Dielectric	-0.03655464Eh
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	-1110.84870389	Eh
Nuclear Repulsion	2235.26452330	Eh
Electronic Energy	-3346.11322719	Eh
One Electron Energy	-5955.26453228	Eh
Two Electron Energy	2609.15130510	Eh
Potential Energy	-2216.87342047	Eh
Kinetic Energy	1106.02471658	Eh
Virial Ratio	2.00436155
Dispersion correction	-0.027156745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.29402	-25.40305	0.89097
y	-12.04402	10.04645	-1.99758
z	-17.63125	15.72535	-1.90590
μ [Debye]			7.37412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84870389	Eh
Final Single Point Energy	-1110.87586064
CPCM Dielectric	-0.03655464	Eh
Nuclear Repulsion	2235.2645233	Eh
Dispersion correction	-0.027156745	Eh

Report data

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