phenmedipham_CONF20_water

Title:	phenmedipham_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402725
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_CONF20_water
O	-0.434405	-0.543968	1.013214
O	-1.450046	-0.141325	-0.963701
O	6.050282	1.662398	0.570148
O	5.917323	-0.202390	-0.675651
N	-2.601239	-0.169198	1.019047
N	4.104436	0.646558	0.442824
C	-3.921922	0.096825	0.634156
C	-5.721856	0.264316	-0.973794
C	-4.383325	0.018791	-0.679630
C	3.088532	-0.252012	0.118228
C	0.769547	-0.821525	0.392229
C	-4.812382	0.420496	1.655940
C	-6.601823	0.589173	0.055770
C	1.826760	0.026172	0.651095
C	-6.143624	0.662507	1.361523
C	-6.217425	0.160347	-2.386002
C	3.253237	-1.380266	-0.684463
C	0.914344	-1.950239	-0.397636
C	2.166281	-2.208138	-0.928709
C	-1.509883	-0.271125	0.234968
C	5.402321	0.624125	0.046115
C	7.430089	1.796749	0.231322
H	-3.715431	-0.241186	-1.486198
H	-4.463860	0.481816	2.679857
H	-7.644956	0.780271	-0.164339
H	1.675447	0.897548	1.277156
H	-6.826468	0.911847	2.163011
H	-2.447605	-0.257523	2.013740
H	4.208198	-1.628924	-1.114923
H	0.083878	-2.617555	-0.583559
H	-5.403243	-0.008647	-3.089206
H	-6.924212	-0.664179	-2.493651
H	-6.739605	1.067966	-2.691009
H	2.307317	-3.082603	-1.549444
H	3.836398	1.412461	1.044054
H	7.763434	2.712400	0.710758
H	7.573011	1.885317	-0.845073
H	8.018581	0.961246	0.609629

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	1.355272
O1	C11	1.382809
O2	C20	1.207160
O3	C21	1.331343
O3	C22	1.427137
O4	C21	1.212147
N5	C7	1.401111
N5	C20	1.347675
N5	H28	1.010356
N6	C21	1.357345
N6	H35	1.009915
N6	C10	1.394579
C7	C12	1.393458
C7	C9	1.394638
C8	C13	1.392794
C8	C16	1.500243
C8	C9	1.392293
C9	H23	1.078991
C10	C14	1.397642
C10	C17	1.394417
C11	C14	1.379602
C11	C18	1.385225
C12	H24	1.083344
C12	C15	1.384722
C13	C15	1.385754
C13	H25	1.083094
C14	H26	1.083579
C15	H27	1.082049
C16	H33	1.090630
C16	H31	1.089012
C16	H32	1.091320
C17	H29	1.076604
C17	C19	1.387985
C18	H30	1.081458
C18	C19	1.384159
C19	H34	1.081616
C22	H38	1.089727
C22	H37	1.089448
C22	H36	1.085999

Solvation input


CPCM Dielectric	-0.04224065Eh
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	-1029.90473475	Eh
Nuclear Repulsion	1624.44350025	Eh
Electronic Energy	-2654.34823499	Eh
One Electron Energy	-4628.12038634	Eh
Two Electron Energy	1973.77215134	Eh
Potential Energy	-2055.48374745	Eh
Kinetic Energy	1025.57901270	Eh
Virial Ratio	2.00421783
Dispersion correction	-0.013916716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.99960	7.55998	-0.43962
y	2.71395	-1.78901	0.92494
z	-3.69611	5.73968	2.04358
μ [Debye]			5.81010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90473475	Eh
Final Single Point Energy	-1029.91865146
CPCM Dielectric	-0.04224065	Eh
Nuclear Repulsion	1624.44350025	Eh
Dispersion correction	-0.013916716	Eh

Report data

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