phenmedipham_CONF11_water

Title:	phenmedipham_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402727
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_CONF11_water
O	-0.177711	-0.746734	-0.629819
O	-1.374159	-0.290281	1.233009
O	6.090001	1.229962	-0.479053
O	4.019678	1.492273	-1.315057
N	-2.286463	-0.183008	-0.867590
N	4.492068	-0.056111	0.308342
C	-3.612697	0.198841	-0.625477
C	-5.581253	0.432180	0.761059
C	-4.245998	0.068265	0.610236
C	3.276336	-0.714407	0.486136
C	0.946642	-1.097409	0.095079
C	-4.326516	0.693374	-1.714614
C	-6.284519	0.926330	-0.335271
C	2.086476	-0.347186	-0.141186
C	-5.655965	1.051231	-1.563874
C	-6.263768	0.280616	2.088525
C	3.278483	-1.805880	1.357085
C	0.933667	-2.190069	0.942984
C	2.119847	-2.527658	1.578074
C	-1.305520	-0.394259	0.032343
C	4.792652	0.938333	-0.564228
C	6.577075	2.261136	-1.335415
H	-3.716331	-0.327293	1.463239
H	-3.842132	0.795950	-2.678172
H	-7.324539	1.209107	-0.227234
H	2.031649	0.493640	-0.813702
H	-6.201532	1.433601	-2.416440
H	-2.021374	-0.245417	-1.840258
H	4.195581	-2.096271	1.854606
H	0.037498	-2.774929	1.097367
H	-6.657754	1.234776	2.441596
H	-7.109258	-0.405680	2.019331
H	-5.587059	-0.102183	2.850909
H	2.143839	-3.375146	2.249317
H	5.263892	-0.418404	0.849540
H	7.642434	2.330730	-1.136162
H	6.110175	3.220716	-1.114815
H	6.427211	2.016055	-2.386434

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	1.354493
O1	C11	1.382975
O2	C20	1.207113
O3	C21	1.332448
O3	C22	1.426155
O4	C21	1.211645
N5	C7	1.401187
N5	C20	1.347871
N5	H28	1.010074
N6	C21	1.356705
N6	C10	1.393904
N6	H35	1.009883
C7	C12	1.392954
C7	C9	1.394671
C8	C13	1.393093
C8	C16	1.500321
C8	C9	1.392152
C9	H23	1.079179
C10	C14	1.394328
C10	C17	1.396377
C11	C18	1.383119
C11	C14	1.384874
C12	H24	1.083325
C12	C15	1.384998
C13	H25	1.083179
C13	C15	1.385693
C14	H26	1.078087
C15	H27	1.081998
C16	H31	1.091011
C16	H33	1.088898
C16	H32	1.091166
C17	H29	1.083016
C17	C19	1.382837
C18	H30	1.081210
C18	C19	1.387202
C19	H34	1.081378
C22	H37	1.089704
C22	H36	1.086064
C22	H38	1.089571

Solvation input


CPCM Dielectric	-0.04187081Eh
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	-1029.90501202	Eh
Nuclear Repulsion	1638.21051617	Eh
Electronic Energy	-2668.11552819	Eh
One Electron Energy	-4656.11425662	Eh
Two Electron Energy	1987.99872843	Eh
Potential Energy	-2055.48594487	Eh
Kinetic Energy	1025.58093285	Eh
Virial Ratio	2.00421622
Dispersion correction	-0.013961327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.92715	9.10263	1.17548
y	2.83395	-3.47923	-0.64527
z	2.28523	-2.76640	-0.48117
μ [Debye]			3.62120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90501202	Eh
Final Single Point Energy	-1029.91897334
CPCM Dielectric	-0.04187081	Eh
Nuclear Repulsion	1638.21051617	Eh
Dispersion correction	-0.013961327	Eh

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