phenmedipham_CONF24_water

Title:	phenmedipham_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402724
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_CONF24_water
O	-0.151793	-0.341576	0.799885
O	-1.370351	-1.314888	-0.837417
O	6.086541	1.251745	-0.492565
O	4.003622	1.920139	0.027037
N	-2.282949	0.175247	0.640931
N	4.526087	-0.285321	-0.311638
C	-3.614627	0.238358	0.207529
C	-5.664629	1.538657	0.185041
C	-4.328435	1.392209	0.532348
C	3.325087	-0.939988	-0.042867
C	0.991126	-1.050484	0.477820
C	-4.250042	-0.793825	-0.475575
C	-6.288974	0.505688	-0.512582
C	2.115929	-0.290916	0.200008
C	-5.583185	-0.641827	-0.832518
C	-6.425478	2.773774	0.564161
C	3.363147	-2.335683	-0.031682
C	1.015043	-2.433328	0.512865
C	2.220827	-3.064144	0.243249
C	-1.291536	-0.565106	0.104310
C	4.796549	1.041644	-0.234797
C	6.540456	2.603338	-0.450197
H	-3.826537	2.191631	1.066363
H	-3.736290	-1.708838	-0.723845
H	-7.328388	0.599919	-0.801777
H	2.033765	0.783975	0.189753
H	-6.075625	-1.444263	-1.365940
H	-2.019334	0.833928	1.359428
H	4.294823	-2.851071	-0.228700
H	0.134455	-3.010939	0.755849
H	-5.760692	3.585443	0.856120
H	-7.045895	3.126303	-0.259759
H	-7.092817	2.577948	1.405458
H	2.272202	-4.144199	0.257129
H	5.309902	-0.887552	-0.518288
H	6.383190	3.050423	0.530681
H	6.054646	3.213418	-1.210964
H	7.606124	2.562758	-0.654577

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	1.353811
O1	C11	1.382946
O2	C20	1.206331
O3	C21	1.332166
O3	C22	1.426407
O4	C21	1.212041
N5	C20	1.348697
N5	C7	1.401851
N5	H28	1.009748
N6	C21	1.356426
N6	H35	1.009828
N6	C10	1.393997
C7	C12	1.391325
C7	C9	1.395135
C8	C13	1.394098
C8	C16	1.499379
C8	C9	1.388338
C9	H23	1.084504
C10	C14	1.393681
C10	C17	1.396259
C11	C14	1.385390
C11	C18	1.383495
C12	H24	1.078345
C12	C15	1.388446
C13	H25	1.083003
C13	C15	1.384662
C14	H26	1.078075
C15	H27	1.082100
C16	H31	1.089030
C16	H33	1.091545
C16	H32	1.089972
C17	H29	1.082802
C17	C19	1.382439
C18	H30	1.080792
C18	C19	1.387277
C19	H34	1.081365
C22	H38	1.085848
C22	H37	1.089484
C22	H36	1.089376

Solvation input


CPCM Dielectric	-0.04228509Eh
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	-1029.90499531	Eh
Nuclear Repulsion	1633.93607667	Eh
Electronic Energy	-2663.84107198	Eh
One Electron Energy	-4647.50558058	Eh
Two Electron Energy	1983.66450860	Eh
Potential Energy	-2055.49695571	Eh
Kinetic Energy	1025.59196040	Eh
Virial Ratio	2.00420541
Dispersion correction	-0.013923463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.24131	9.40698	1.16566
y	7.62657	-7.35910	0.26746
z	0.48031	0.38134	0.86164
μ [Debye]			3.74666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.90499531	Eh
Final Single Point Energy	-1029.91891877
CPCM Dielectric	-0.04228509	Eh
Nuclear Repulsion	1633.93607667	Eh
Dispersion correction	-0.013923463	Eh

Report data

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