desmedipham_CONF15_octanol

Title:	desmedipham_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402889
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_CONF15_octanol
O	0.878345	0.387308	0.838493
O	-5.465512	-0.838621	-0.321407
O	2.106616	1.014326	-0.950621
O	-3.418782	-1.634147	0.160143
N	-3.794554	0.584223	-0.273779
N	2.943489	-0.340603	0.697329
C	-2.545854	1.165763	-0.068386
C	-0.208611	1.141901	0.450100
C	-1.388469	0.449366	0.234462
C	-2.476187	2.556722	-0.175408
C	-0.125878	2.520176	0.364019
C	-1.280472	3.216625	0.039431
C	4.255137	-0.584710	0.277137
C	4.935580	-1.618891	0.922481
C	4.914213	0.155650	-0.703279
C	2.003037	0.413296	0.088241
C	-4.157234	-0.716249	-0.117182
C	6.249272	-1.908244	0.597569
C	6.230771	-0.149913	-1.021138
C	6.908282	-1.175739	-0.380230
C	-6.039620	-2.146374	-0.181587
C	-7.529088	-2.010624	-0.369328
H	-1.390322	-0.625736	0.319537
H	-3.366218	3.125463	-0.416241
H	0.800015	3.044858	0.555394
H	-1.249089	4.295055	-0.039632
H	-4.540453	1.226569	-0.498987
H	2.655637	-0.822446	1.537379
H	4.432483	-2.199940	1.686675
H	4.425725	0.968514	-1.216320
H	6.756695	-2.713517	1.112762
H	6.730291	0.434883	-1.782769
H	7.934888	-1.400469	-0.636829
H	-5.810397	-2.548348	0.807259
H	-5.612707	-2.819222	-0.928269
H	-7.991480	-2.992148	-0.264065
H	-7.780234	-1.629302	-1.359517
H	-7.971048	-1.353338	0.380134

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	C8	1.379033
O1	C16	1.352215
O2	C17	1.329765
O2	C21	1.435050
O3	C16	1.204658
O4	C17	1.210272
N5	C17	1.359149
N5	C7	1.392705
N5	H27	1.009798
N6	H28	1.010305
N6	C13	1.398774
N6	C16	1.350482
C7	C9	1.394447
C7	C10	1.396809
C8	C11	1.383437
C8	C9	1.384980
C9	H23	1.078464
C10	H24	1.083338
C10	C12	1.382520
C11	H25	1.081292
C11	C12	1.386898
C12	H26	1.081780
C13	C14	1.396067
C13	C15	1.394177
C14	H29	1.083844
C14	C18	1.383864
C15	C19	1.388426
C15	H30	1.078230
C18	C20	1.388146
C18	H31	1.082297
C19	H32	1.082399
C19	C20	1.386399
C20	H33	1.081789
C21	H34	1.091761
C21	H35	1.092023
C21	C22	1.507378
C22	H36	1.090081
C22	H37	1.090392
C22	H38	1.090434

Solvation input


CPCM Dielectric	-0.03451759Eh
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	-1029.91332091	Eh
Nuclear Repulsion	1628.02738473	Eh
Electronic Energy	-2657.94070564	Eh
One Electron Energy	-4635.36104219	Eh
Two Electron Energy	1977.42033655	Eh
Potential Energy	-2055.51489648	Eh
Kinetic Energy	1025.60157556	Eh
Virial Ratio	2.00420411
Dispersion correction	-0.013697194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.26092	9.83953	-1.42139
y	-5.44811	5.55813	0.11002
z	-0.71388	1.59581	0.88193
μ [Debye]			4.26102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91332091	Eh
Final Single Point Energy	-1029.92701811
CPCM Dielectric	-0.03451759	Eh
Nuclear Repulsion	1628.02738473	Eh
Dispersion correction	-0.013697194	Eh

Report data

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