phenmedipham_CONF32_water

Title:	phenmedipham_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402723
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_CONF32_water
O	-0.404304	0.031143	0.765235
O	-1.430946	-1.030074	-0.946700
O	6.127320	1.677168	-0.433280
O	6.054223	-0.564988	-0.288482
N	-2.574884	0.286362	0.540638
N	4.161569	0.724811	-0.185787
C	-3.902772	0.183627	0.108108
C	-6.158683	1.047402	0.371768
C	-4.808717	1.074637	0.688725
C	3.154166	-0.213097	0.037971
C	0.816128	-0.553272	0.486146
C	-4.359540	-0.752432	-0.814679
C	-6.607407	0.106964	-0.555882
C	1.869819	0.300938	0.232765
C	-5.711706	-0.774268	-1.134963
C	-7.118623	2.003877	1.013311
C	3.346090	-1.593535	0.074498
C	0.989491	-1.926986	0.544683
C	2.263355	-2.424166	0.328316
C	-1.483868	-0.311004	0.021349
C	5.496537	0.510890	-0.300986
C	7.547651	1.629475	-0.557645
H	-4.447133	1.802362	1.407185
H	-3.695596	-1.462423	-1.279762
H	-7.656782	0.066275	-0.820976
H	1.697685	1.370363	0.205254
H	-6.064415	-1.504738	-1.851433
H	-2.418344	0.899004	1.328719
H	4.317216	-2.031340	-0.082409
H	0.167405	-2.592869	0.766882
H	-7.863571	1.472680	1.607838
H	-6.610159	2.707402	1.670834
H	-7.662343	2.580052	0.263579
H	2.425581	-3.492966	0.363793
H	3.864270	1.689923	-0.200040
H	8.013069	1.187735	0.323051
H	7.870199	2.662487	-0.648930
H	7.855266	1.080087	-1.446875

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	1.354950
O1	C11	1.381624
O2	C20	1.207055
O3	C21	1.332514
O3	C22	1.426563
O4	C21	1.211893
N5	C7	1.400330
N5	H28	1.010399
N5	C20	1.347896
N6	C21	1.356898
N6	H35	1.009966
N6	C10	1.394489
C7	C9	1.397051
C7	C12	1.391538
C8	C16	1.499302
C8	C9	1.386943
C8	C13	1.395103
C9	H23	1.084671
C10	C14	1.397041
C10	C17	1.394194
C11	C14	1.379906
C11	C18	1.385847
C12	H24	1.077595
C12	C15	1.389752
C13	H25	1.083106
C13	C15	1.383541
C14	H26	1.083539
C15	H27	1.082275
C16	H32	1.088953
C16	H31	1.091137
C16	H33	1.090737
C17	H29	1.076745
C17	C19	1.388051
C18	H30	1.081017
C18	C19	1.384461
C19	H34	1.081623
C22	H38	1.089580
C22	H37	1.086040
C22	H36	1.089667

Solvation input


CPCM Dielectric	-0.04238864Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1029.90472985	Eh
Nuclear Repulsion	1617.13531744	Eh
Electronic Energy	-2647.04004730	Eh
One Electron Energy	-4613.35708367	Eh
Two Electron Energy	1966.31703637	Eh
Potential Energy	-2055.48511076	Eh
Kinetic Energy	1025.58038091	Eh
Virial Ratio	2.00421649
Dispersion correction	-0.013835235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.47948	8.92643	-0.55304
y	5.93549	-3.56851	2.36698
z	1.56291	-0.30009	1.26282
μ [Debye]			6.96248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90472985	Eh
Final Single Point Energy	-1029.91856509
CPCM Dielectric	-0.04238864	Eh
Nuclear Repulsion	1617.13531744	Eh
Dispersion correction	-0.013835235	Eh

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