phenmedipham_CONF24_octanol

Title:	phenmedipham_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402738
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H16N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
phenmedipham_CONF24_octanol
O	-0.153669	-0.353042	0.753949
O	-1.384861	-1.361997	-0.851616
O	6.087594	1.257400	-0.452400
O	3.982171	1.925384	-0.040270
N	-2.272447	0.189400	0.579705
N	4.533474	-0.285204	-0.289179
C	-3.611567	0.246010	0.173427
C	-5.664898	1.543145	0.195909
C	-4.319608	1.401536	0.507383
C	3.331578	-0.944158	-0.039693
C	0.989834	-1.060186	0.450929
C	-4.262304	-0.790186	-0.489887
C	-6.306010	0.503715	-0.477109
C	2.115614	-0.298873	0.180371
C	-5.605320	-0.642810	-0.810772
C	-6.416687	2.780362	0.587139
C	3.375343	-2.340045	-0.014897
C	1.020284	-2.442807	0.499930
C	2.232434	-3.070351	0.252356
C	-1.293912	-0.586516	0.065735
C	4.790213	1.047504	-0.240097
C	6.533485	2.610498	-0.428727
H	-3.805208	2.206300	1.022133
H	-3.751490	-1.703612	-0.751068
H	-7.354227	0.591706	-0.736790
H	2.030184	0.776154	0.160754
H	-6.110364	-1.449279	-1.327194
H	-1.996676	0.853694	1.289074
H	4.311754	-2.854904	-0.193122
H	0.139275	-3.022808	0.735946
H	-5.745672	3.586733	0.881506
H	-7.038553	3.144887	-0.231186
H	-7.082059	2.584113	1.430554
H	2.288333	-4.150418	0.277806
H	5.328946	-0.883745	-0.458991
H	6.348467	3.080028	0.537683
H	6.066614	3.204028	-1.215060
H	7.605358	2.571061	-0.603523

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	C20	1.352147
O1	C11	1.378214
O2	C20	1.204647
O3	C21	1.331287
O3	C22	1.424870
O4	C21	1.209767
N5	C20	1.350460
N5	C7	1.400539
N5	H28	1.010218
N6	C21	1.358100
N6	H35	1.009883
N6	C10	1.393204
C7	C12	1.391814
C7	C9	1.395740
C8	C13	1.394415
C8	C16	1.499651
C8	C9	1.388119
C9	H23	1.084998
C10	C14	1.394055
C10	C17	1.396793
C11	C14	1.385705
C11	C18	1.383824
C12	H24	1.078654
C12	C15	1.388661
C13	H25	1.083483
C13	C15	1.384492
C14	H26	1.078595
C15	H27	1.082660
C16	H31	1.089563
C16	H33	1.092054
C16	H32	1.090528
C17	H29	1.083379
C17	C19	1.382394
C18	H30	1.080871
C18	C19	1.387232
C19	H34	1.081812
C22	H38	1.086748
C22	H37	1.090214
C22	H36	1.090247

Solvation input


CPCM Dielectric	-0.03470371Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1029.91046898	Eh
Nuclear Repulsion	1633.60859695	Eh
Electronic Energy	-2663.51906593	Eh
One Electron Energy	-4646.67126535	Eh
Two Electron Energy	1983.15219942	Eh
Potential Energy	-2055.50485862	Eh
Kinetic Energy	1025.59438964	Eh
Virial Ratio	2.00420837
Dispersion correction	-0.013908909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.18943	9.36190	1.17247
y	7.71605	-7.40245	0.31361
z	0.74079	0.12626	0.86705
μ [Debye]			3.79129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91046898	Eh
Final Single Point Energy	-1029.92437789
CPCM Dielectric	-0.03470371	Eh
Nuclear Repulsion	1633.60859695	Eh
Dispersion correction	-0.013908909	Eh

Report data

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