isoxaben_CONF39_water

Title:	isoxaben_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371443
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_CONF39_water
O	1.229915	1.133844	2.130408
O	-3.221096	1.435955	1.633885
O	-1.437837	-1.591289	1.644758
O	-2.884315	1.629327	-1.352654
N	2.423979	0.745709	1.569116
N	-0.981680	1.416661	1.652871
C	3.221783	-0.126498	-0.576731
C	4.513517	0.701945	-0.451754
C	3.541723	-1.574143	-0.143530
C	2.155111	0.418673	0.336455
C	2.728464	-0.114634	-2.023395
C	4.405393	2.154963	-0.888923
C	2.351815	-2.515758	-0.034885
C	0.780556	0.602361	0.041550
C	0.264019	1.041599	1.215709
C	-2.187024	0.986691	1.178920
C	-2.169248	-0.033285	0.094906
C	-1.798596	-1.349121	0.372104
C	-2.563775	0.333269	-1.191645
C	-1.810240	-2.303348	-0.640766
C	-2.571993	-0.614771	-2.211481
C	-2.195385	-1.915124	-1.914856
C	-1.098453	-2.918095	2.012721
C	-3.312637	2.069471	-2.630551
H	4.861530	0.660188	0.583106
H	5.282561	0.203719	-1.049334
H	4.262915	-1.979046	-0.859560
H	2.434911	0.882758	-2.351432
H	1.869853	-0.769543	-2.173447
H	3.523842	-0.460703	-2.685744
H	4.196082	2.250248	-1.954469
H	3.622870	2.689540	-0.347971
H	5.343543	2.677643	-0.698652
H	2.690302	-3.518619	0.228262
H	1.651543	-2.199085	0.739655
H	1.794900	-2.599465	-0.968987
H	-1.015029	2.038744	2.454447
H	-1.528651	-3.330148	-0.456359
H	-2.861341	-0.359481	-3.220846
H	-2.202013	-2.653365	-2.705924
H	-1.936384	-3.602684	1.865146
H	-0.850857	-2.887544	3.070703
H	-0.232518	-3.285933	1.458853
H	-3.543571	3.126722	-2.527185
H	-2.530617	1.951283	-3.383479
H	-4.211401	1.543559	-2.959373
H	0.281007	0.442762	-0.896494
H	4.054999	-1.541112	0.821661

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	1.375313
O1	C15	1.333469
O2	C16	1.215786
O3	C18	1.344783
O3	C23	1.418095
O4	C19	1.344781
O4	C24	1.417818
N5	C10	1.303340
N6	H37	1.015196
N6	C15	1.372424
N6	C16	1.364682
C7	C9	1.544571
C7	C11	1.528509
C7	C8	1.539647
C7	C10	1.506290
C8	H26	1.093965
C8	C12	1.521206
C8	H25	1.092608
C9	H48	1.093680
C9	C13	1.521290
C9	H27	1.093967
C10	C14	1.417784
C11	H30	1.091373
C11	H29	1.090245
C11	H28	1.090217
C12	H32	1.091212
C12	H33	1.090652
C12	H31	1.090082
C13	H34	1.090665
C13	H35	1.091135
C13	H36	1.090737
C14	H47	1.074685
C14	C15	1.355872
C16	C17	1.488541
C17	C19	1.394714
C17	C18	1.394864
C18	C20	1.391614
C19	C21	1.392449
C20	C22	1.386492
C20	H38	1.080563
C21	C22	1.385907
C21	H39	1.080608
C22	H40	1.082050
C23	H42	1.086997
C23	H43	1.091750
C23	H41	1.092048
C24	H45	1.091982
C24	H44	1.087104
C24	H46	1.092009

Solvation input


CPCM Dielectric	-0.04282703Eh
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	-1110.84289356	Eh
Nuclear Repulsion	2234.48905551	Eh
Electronic Energy	-3345.33194907	Eh
One Electron Energy	-5953.76025875	Eh
Two Electron Energy	2608.42830969	Eh
Potential Energy	-2216.86384960	Eh
Kinetic Energy	1106.02095605	Eh
Virial Ratio	2.00435972
Dispersion correction	-0.026908436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.63848	-23.02042	0.61805
y	-9.95740	8.31439	-1.64302
z	-16.98284	14.34750	-2.63533
μ [Debye]			8.04850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84289356	Eh
Final Single Point Energy	-1110.86980199
CPCM Dielectric	-0.04282703	Eh
Nuclear Repulsion	2234.48905551	Eh
Dispersion correction	-0.026908436	Eh

Report data

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