phenmedipham_CONF40_octanol

Title:	phenmedipham_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402734
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_CONF40_octanol
O	-0.309067	-1.878818	0.479296
O	-0.855976	-0.308149	-1.049432
O	5.020739	2.035281	0.163252
O	2.900446	1.758253	0.851027
N	-2.312730	-0.986787	0.586312
N	4.079919	0.076768	-0.166297
C	-3.434483	-0.174149	0.389534
C	-4.610248	1.709609	-0.570251
C	-3.462546	0.928045	-0.463346
C	3.157284	-0.965710	-0.228085
C	0.994421	-1.952744	0.035634
C	-4.570031	-0.493530	1.133212
C	-5.736996	1.380591	0.177960
C	1.826730	-0.851708	0.166948
C	-5.709515	0.283343	1.024321
C	-4.614364	2.917864	-1.459430
C	3.620792	-2.186313	-0.728030
C	1.435248	-3.163949	-0.461625
C	2.767973	-3.267703	-0.835621
C	-1.144300	-0.978381	-0.089780
C	3.905493	1.328333	0.332383
C	5.006013	3.379732	0.634154
H	-2.595297	1.197374	-1.045795
H	-4.560876	-1.348669	1.798428
H	-6.634453	1.981819	0.100604
H	1.442255	0.068173	0.577170
H	-6.584392	0.024834	1.606479
H	-2.385975	-1.653618	1.342082
H	4.656070	-2.287398	-1.029405
H	0.761499	-4.005709	-0.546028
H	-5.567399	3.031953	-1.976473
H	-4.454232	3.828435	-0.877926
H	-3.827564	2.869570	-2.211339
H	3.145582	-4.205557	-1.219987
H	4.992888	-0.127031	-0.547011
H	5.981763	3.789627	0.387722
H	4.860928	3.425828	1.713746
H	4.234984	3.971520	0.140613

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	1.353606
O1	C11	1.378906
O2	C20	1.205518
O3	C21	1.331223
O3	C22	1.424610
O4	C21	1.209935
N5	H28	1.010553
N5	C7	1.399083
N5	C20	1.349963
N6	C21	1.358500
N6	H35	1.009945
N6	C10	1.393497
C7	C12	1.394464
C7	C9	1.393924
C8	C9	1.392656
C8	C13	1.391989
C8	C16	1.500179
C9	H23	1.078845
C10	C14	1.392631
C10	C17	1.398090
C11	C14	1.386457
C11	C18	1.381525
C12	C15	1.383406
C12	H24	1.083448
C13	C15	1.386014
C13	H25	1.083000
C14	H26	1.078093
C15	H27	1.082194
C16	H32	1.092213
C16	H33	1.089382
C16	H31	1.090241
C17	H29	1.082980
C17	C19	1.381405
C18	H30	1.081490
C18	C19	1.388090
C19	H34	1.081617
C22	H36	1.086660
C22	H37	1.090272
C22	H38	1.090083

Solvation input


CPCM Dielectric	-0.03505399Eh
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	-1029.91049433	Eh
Nuclear Repulsion	1664.85197340	Eh
Electronic Energy	-2694.76246773	Eh
One Electron Energy	-4709.53612207	Eh
Two Electron Energy	2014.77365433	Eh
Potential Energy	-2055.51333171	Eh
Kinetic Energy	1025.60283737	Eh
Virial Ratio	2.00420012
Dispersion correction	-0.014093232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98642	7.06225	1.07583
y	10.01238	-10.59562	-0.58324
z	-1.66137	2.14120	0.47983
μ [Debye]			3.34110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91049433	Eh
Final Single Point Energy	-1029.92458757
CPCM Dielectric	-0.03505399	Eh
Nuclear Repulsion	1664.8519734	Eh
Dispersion correction	-0.014093232	Eh

Report data

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