phenmedipham_CONF37_octanol

Title:	phenmedipham_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402735
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_CONF37_octanol
O	-0.421571	-0.133740	-0.827432
O	-1.376840	-0.882752	1.075841
O	6.067113	1.737811	0.317038
O	6.045727	-0.465418	-0.126219
N	-2.581613	0.161344	-0.571390
N	4.117128	0.737693	0.162508
C	-3.887702	0.163241	-0.068751
C	-6.142693	1.018001	-0.369366
C	-4.810759	0.958427	-0.752319
C	3.130599	-0.228363	-0.035093
C	0.808370	-0.654483	-0.486395
C	-4.309362	-0.588461	1.024620
C	-6.555827	0.262233	0.727826
C	1.840941	0.240984	-0.292891
C	-5.643295	-0.525208	1.407894
C	-7.113332	1.891896	-1.106493
C	3.351951	-1.602769	0.043457
C	1.011191	-2.023433	-0.425291
C	2.291729	-2.476140	-0.155130
C	-1.468872	-0.341309	0.004087
C	5.464209	0.571270	0.095690
C	7.491403	1.741175	0.275215
H	-4.477381	1.542214	-1.604312
H	-3.630142	-1.222351	1.571610
H	-7.591463	0.288613	1.045078
H	1.646544	1.305262	-0.358457
H	-5.969894	-1.114655	2.255450
H	-2.454763	0.624029	-1.460392
H	4.330256	-2.002287	0.256160
H	0.200724	-2.720243	-0.593722
H	-8.042296	1.362691	-1.321950
H	-7.377140	2.771299	-0.515361
H	-6.703719	2.244916	-2.052277
H	2.474624	-3.540899	-0.095437
H	3.789827	1.685066	0.287293
H	7.868755	1.470534	-0.711102
H	7.918936	1.072647	1.022884
H	7.791270	2.761033	0.502270

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	1.353273
O1	C11	1.378490
O2	C20	1.204279
O3	C21	1.331655
O3	C22	1.424908
O4	C21	1.209185
N5	C20	1.349825
N5	C7	1.399471
N5	H28	1.010194
N6	C21	1.358966
N6	H35	1.010056
N6	C10	1.394830
C7	C12	1.392233
C7	C9	1.397004
C8	C13	1.394882
C8	C16	1.499730
C8	C9	1.387173
C9	H23	1.085283
C10	C17	1.394331
C10	C14	1.396411
C11	C14	1.380401
C11	C18	1.385242
C12	H24	1.078125
C12	C15	1.389344
C13	H25	1.083461
C13	C15	1.383933
C14	H26	1.083871
C15	H27	1.082805
C16	H32	1.091962
C16	H33	1.089456
C16	H31	1.090621
C17	H29	1.077932
C17	C19	1.387906
C18	H30	1.082021
C18	C19	1.384813
C19	H34	1.082001
C22	H36	1.090166
C22	H38	1.087007
C22	H37	1.090286

Solvation input


CPCM Dielectric	-0.03534483Eh
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	-1029.91038960	Eh
Nuclear Repulsion	1618.76256841	Eh
Electronic Energy	-2648.67295802	Eh
One Electron Energy	-4616.53900279	Eh
Two Electron Energy	1967.86604477	Eh
Potential Energy	-2055.50224654	Eh
Kinetic Energy	1025.59185694	Eh
Virial Ratio	2.00421077
Dispersion correction	-0.013891391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.51118	8.96787	-0.54331
y	5.92541	-3.92674	1.99868
z	-1.56590	0.50634	-1.05956
μ [Debye]			5.91347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.9103896	Eh
Final Single Point Energy	-1029.92428099
CPCM Dielectric	-0.03534483	Eh
Nuclear Repulsion	1618.76256841	Eh
Dispersion correction	-0.013891391	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License