phenmedipham_CONF54_octanol

Title:	phenmedipham_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402728
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_CONF54_octanol
O	-0.246868	-1.167767	-0.919932
O	-0.923750	-0.695137	1.174622
O	5.590117	1.637392	0.307920
O	3.508504	1.833795	-0.510555
N	-2.253652	-0.305201	-0.652792
N	4.318843	-0.155510	0.287267
C	-3.422613	0.227076	-0.098605
C	-5.631077	1.124973	-0.573453
C	-4.425313	0.586419	-1.001475
C	3.240320	-1.021232	0.122244
C	0.981925	-1.575202	-0.435390
C	-3.632518	0.414598	1.266020
C	-5.831225	1.309629	0.793247
C	1.981021	-0.623853	-0.324107
C	-4.838337	0.955161	1.690752
C	-6.705010	1.472365	-1.560683
C	3.454482	-2.364147	0.445043
C	1.175154	-2.905884	-0.121119
C	2.433863	-3.288280	0.321435
C	-1.138381	-0.711494	-0.011508
C	4.388338	1.166554	-0.015962
C	5.827666	3.018697	0.050459
H	-4.257682	0.443510	-2.064088
H	-2.883036	0.154362	1.995173
H	-6.761200	1.732594	1.153069
H	1.767176	0.400144	-0.586440
H	-4.996183	1.102497	2.751610
H	-2.243854	-0.386693	-1.659692
H	4.428288	-2.686508	0.793357
H	0.372473	-3.624144	-0.221335
H	-7.282761	2.337183	-1.234097
H	-6.295495	1.695407	-2.545661
H	-7.406907	0.644154	-1.681181
H	2.621625	-4.322540	0.576940
H	5.154405	-0.568228	0.676547
H	5.128089	3.655990	0.591450
H	5.774338	3.244321	-1.014723
H	6.835608	3.216368	0.405561

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	1.352115
O1	C11	1.382287
O2	C20	1.205503
O3	C22	1.425033
O3	C21	1.330737
O4	C21	1.209934
N5	C7	1.398897
N5	H28	1.010240
N5	C20	1.349129
N6	C21	1.358172
N6	C10	1.392810
N6	H35	1.009970
C7	C9	1.396320
C7	C12	1.393351
C8	C9	1.388204
C8	C13	1.393566
C8	C16	1.499545
C9	H23	1.085205
C10	C14	1.393906
C10	C17	1.397671
C11	C14	1.384067
C11	C18	1.380876
C12	H24	1.077548
C12	C15	1.388022
C13	H25	1.083155
C13	C15	1.384554
C14	H26	1.078480
C15	H27	1.082609
C16	H32	1.089785
C16	H31	1.090121
C16	H33	1.092297
C17	C19	1.382376
C17	H29	1.083299
C18	H30	1.081775
C18	C19	1.387959
C19	H34	1.081772
C22	H38	1.086793
C22	H36	1.090056
C22	H37	1.090121

Solvation input


CPCM Dielectric	-0.03576707Eh
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	-1029.91127331	Eh
Nuclear Repulsion	1648.13747791	Eh
Electronic Energy	-2678.04875122	Eh
One Electron Energy	-4675.95781544	Eh
Two Electron Energy	1997.90906422	Eh
Potential Energy	-2055.52011506	Eh
Kinetic Energy	1025.60884175	Eh
Virial Ratio	2.00419500
Dispersion correction	-0.014012127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28582	10.22572	0.93990
y	6.63594	-7.01234	-0.37640
z	-1.94731	1.10681	-0.84050
μ [Debye]			3.34469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91127331	Eh
Final Single Point Energy	-1029.92528543
CPCM Dielectric	-0.03576707	Eh
Nuclear Repulsion	1648.13747791	Eh
Dispersion correction	-0.014012127	Eh

Report data

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