phenmedipham_CONF43_octanol

Title:	phenmedipham_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402732
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_CONF43_octanol
O	-0.317729	-1.605892	-0.614105
O	-0.713044	-0.321775	1.201083
O	5.289689	1.831407	0.131765
O	3.150720	1.806337	-0.553855
N	-2.265590	-0.602153	-0.462452
N	4.215037	-0.084266	0.184993
C	-3.330283	0.209098	-0.056565
C	-5.607825	0.904585	-0.545120
C	-4.493804	0.128000	-0.826405
C	3.222396	-1.058707	0.104197
C	0.988426	-1.841405	-0.238984
C	-3.286919	1.084094	1.025257
C	-5.554248	1.779477	0.539853
C	1.893921	-0.791902	-0.218224
C	-4.405653	1.858267	1.306912
C	-6.840502	0.817241	-1.394377
C	3.608589	-2.373416	0.382305
C	1.352194	-3.144996	0.037415
C	2.682765	-3.398070	0.342423
C	-1.076657	-0.785974	0.149920
C	4.125113	1.236673	-0.117988
C	5.367056	3.228563	-0.136847
H	-4.524256	-0.556412	-1.667743
H	-2.409128	1.178313	1.643267
H	-6.410786	2.397529	0.780747
H	1.565131	0.206875	-0.456878
H	-4.367904	2.539569	2.147394
H	-2.401911	-1.100427	-1.330680
H	4.640752	-2.591945	0.627790
H	0.621508	-3.942047	0.006713
H	-7.728168	0.632643	-0.787568
H	-7.012393	1.750580	-1.933973
H	-6.769630	0.018916	-2.132252
H	3.000811	-4.409519	0.557069
H	5.115840	-0.405936	0.509079
H	6.372091	3.528867	0.147251
H	4.646373	3.793642	0.454457
H	5.216265	3.444749	-1.194772

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	1.353503
O1	C11	1.379211
O2	C20	1.205255
O3	C21	1.331286
O3	C22	1.424845
O4	C21	1.209933
N5	C20	1.349945
N5	C7	1.398729
N5	H28	1.010287
N6	C21	1.358221
N6	C10	1.393341
N6	H35	1.009925
C7	C9	1.397502
C7	C12	1.392062
C8	C13	1.394802
C8	C16	1.499453
C8	C9	1.386812
C9	H23	1.084987
C10	C14	1.392834
C10	C17	1.398195
C11	C14	1.386293
C11	C18	1.381330
C12	H24	1.077651
C12	C15	1.389330
C13	H25	1.083363
C13	C15	1.383423
C14	H26	1.078246
C15	H27	1.082593
C16	H31	1.090983
C16	H32	1.091711
C16	H33	1.089406
C17	C19	1.381541
C17	H29	1.083226
C18	H30	1.081728
C18	C19	1.388343
C19	H34	1.081783
C22	H38	1.090266
C22	H36	1.086733
C22	H37	1.090109

Solvation input


CPCM Dielectric	-0.03545451Eh
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	-1029.91076804	Eh
Nuclear Repulsion	1655.37236271	Eh
Electronic Energy	-2685.28313075	Eh
One Electron Energy	-4690.50135507	Eh
Two Electron Energy	2005.21822432	Eh
Potential Energy	-2055.50848970	Eh
Kinetic Energy	1025.59772166	Eh
Virial Ratio	2.00420540
Dispersion correction	-0.014031861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.62576	10.42529	0.79952
y	6.18245	-6.89107	-0.70862
z	-2.48414	1.64833	-0.83582
μ [Debye]			3.44784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91076804	Eh
Final Single Point Energy	-1029.9247999
CPCM Dielectric	-0.03545451	Eh
Nuclear Repulsion	1655.37236271	Eh
Dispersion correction	-0.014031861	Eh

Report data

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