desmedipham_CONF10_octanol

Title:	desmedipham_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402891
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
desmedipham_CONF10_octanol
O	1.138760	0.251192	0.788362
O	-5.499061	-1.348353	0.586837
O	2.171744	0.415734	-1.214305
O	-5.325980	0.732497	-0.255763
N	-3.489816	-0.503374	0.333258
N	3.299330	-0.124479	0.706732
C	-2.432017	0.375466	0.108284
C	-0.059638	0.731227	0.309103
C	-1.162344	-0.084104	0.468604
C	-2.561364	1.651758	-0.439073
C	-0.170715	2.007187	-0.220844
C	-1.431253	2.442369	-0.593105
C	4.616669	-0.309274	0.273365
C	5.095115	0.077949	-0.977752
C	5.494476	-0.895923	1.187176
C	2.216289	0.203207	-0.029631
C	-4.821340	-0.277938	0.177817
C	6.431675	-0.130629	-1.292527
C	6.824674	-1.092302	0.860239
C	7.304471	-0.712342	-0.385918
C	-6.928491	-1.329741	0.463484
C	-7.386423	-1.694837	-0.928709
H	-1.036938	-1.073534	0.893227
H	-3.520416	2.041112	-0.737337
H	0.689592	2.653425	-0.328078
H	-1.544207	3.433950	-1.011284
H	-3.236748	-1.401634	0.718788
H	3.134373	-0.299716	1.687886
H	4.450238	0.543283	-1.705938
H	5.131676	-1.199463	2.162329
H	6.790431	0.176503	-2.266558
H	7.486310	-1.546837	1.586206
H	8.343956	-0.865038	-0.644118
H	-7.322911	-0.360292	0.770858
H	-7.271384	-2.069768	1.185172
H	-7.089623	-0.953041	-1.669820
H	-8.475605	-1.755366	-0.939588
H	-6.997901	-2.667229	-1.233294

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	C16	1.353693
O1	C8	1.377055
O2	C21	1.434863
O2	C17	1.331312
O3	C16	1.204410
O4	C17	1.209807
N5	C7	1.393525
N5	C17	1.359389
N5	H27	1.009727
N6	C16	1.350032
N6	C13	1.399049
N6	H28	1.010239
C7	C9	1.397535
C7	C10	1.394723
C8	C11	1.386094
C8	C9	1.380640
C9	H23	1.083976
C10	H24	1.077190
C10	C12	1.387783
C11	H25	1.081319
C11	C12	1.384528
C12	H26	1.082065
C13	C15	1.396335
C13	C14	1.394326
C14	H29	1.078266
C14	C18	1.388878
C15	C19	1.383792
C15	H30	1.083828
C18	C20	1.386399
C18	H31	1.082484
C19	H32	1.082309
C19	C20	1.388338
C20	H33	1.081902
C21	H35	1.089059
C21	C22	1.510364
C21	H34	1.090815
C22	H36	1.089769
C22	H37	1.090917
C22	H38	1.090535

Solvation input


CPCM Dielectric	-0.03426516Eh
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	-1029.91194697	Eh
Nuclear Repulsion	1616.81469340	Eh
Electronic Energy	-2646.72664037	Eh
One Electron Energy	-4612.55179110	Eh
Two Electron Energy	1965.82515073	Eh
Potential Energy	-2055.50393091	Eh
Kinetic Energy	1025.59198394	Eh
Virial Ratio	2.00421217
Dispersion correction	-0.013930860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88552	10.02063	0.13511
y	-4.92518	3.48065	-1.44453
z	-1.39540	3.21297	1.81757
μ [Debye]			5.91124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91194697	Eh
Final Single Point Energy	-1029.92587783
CPCM Dielectric	-0.03426516	Eh
Nuclear Repulsion	1616.8146934	Eh
Dispersion correction	-0.013930860	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License