desmedipham_CONF4_octanol

Title:	desmedipham_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402883
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_CONF4_octanol
O	0.820551	0.452120	0.790533
O	-5.594178	-0.640917	-0.059288
O	2.072243	0.971467	-1.020315
O	-3.550474	-1.467550	0.402755
N	-3.880720	0.726679	-0.162047
N	2.863407	-0.338879	0.687076
C	-2.606984	1.279454	-0.048663
C	-0.250842	1.216876	0.381285
C	-1.460713	0.550949	0.267021
C	-2.498865	2.654608	-0.269057
C	-0.129801	2.580850	0.182814
C	-1.275425	3.287635	-0.152395
C	4.174936	-0.624727	0.292458
C	4.823844	-1.650739	0.982112
C	4.863397	0.066001	-0.704376
C	1.946524	0.415969	0.042130
C	-4.274199	-0.549881	0.087897
C	6.134391	-1.981490	0.684190
C	6.176814	-0.280180	-0.994092
C	6.822418	-1.298595	-0.309898
C	-6.207266	-1.924784	0.126279
C	-6.106749	-2.790174	-1.107479
H	-1.492532	-0.513330	0.438193
H	-3.379634	3.232991	-0.521249
H	0.816611	3.090503	0.297952
H	-1.213685	4.355044	-0.317241
H	-4.615108	1.375755	-0.405899
H	2.555914	-0.784894	1.540320
H	4.297573	-2.194035	1.758506
H	4.400358	0.871432	-1.251632
H	6.616149	-2.780338	1.232978
H	6.700230	0.267212	-1.767777
H	7.847091	-1.555125	-0.544804
H	-7.248709	-1.696857	0.348970
H	-5.783865	-2.424086	0.999035
H	-6.663397	-3.713101	-0.939651
H	-5.077309	-3.062274	-1.339127
H	-6.540899	-2.295115	-1.976882

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	1.378484
O1	C16	1.352490
O2	C17	1.331276
O2	C21	1.434791
O3	C16	1.205476
O4	C17	1.210384
N5	C17	1.359008
N5	C7	1.393133
N5	H27	1.009995
N6	H28	1.010696
N6	C13	1.399121
N6	C16	1.351453
C7	C9	1.394386
C7	C10	1.396894
C8	C11	1.383643
C8	C9	1.385750
C9	H23	1.078426
C10	H24	1.083458
C10	C12	1.382439
C11	H25	1.081064
C11	C12	1.387215
C12	H26	1.081826
C13	C14	1.396211
C13	C15	1.394547
C14	H29	1.083937
C14	C18	1.384084
C15	C19	1.388827
C15	H30	1.078245
C18	C20	1.388502
C18	H31	1.082320
C19	H32	1.082678
C19	C20	1.386396
C20	H33	1.082101
C21	H35	1.090997
C21	H34	1.089103
C21	C22	1.510352
C22	H37	1.089700
C22	H38	1.090610
C22	H36	1.090788

Solvation input


CPCM Dielectric	-0.03374835Eh
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	-1029.91244379	Eh
Nuclear Repulsion	1635.24110894	Eh
Electronic Energy	-2665.15355273	Eh
One Electron Energy	-4649.82726885	Eh
Two Electron Energy	1984.67371612	Eh
Potential Energy	-2055.49387802	Eh
Kinetic Energy	1025.58143423	Eh
Virial Ratio	2.00422298
Dispersion correction	-0.013982017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.26432	6.90071	-1.36361
y	-7.25081	7.37011	0.11931
z	-2.30351	3.13265	0.82914
μ [Debye]			4.06778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1029.91244379	Eh
Final Single Point Energy	-1029.92642581
CPCM Dielectric	-0.03374835	Eh
Nuclear Repulsion	1635.24110894	Eh
Dispersion correction	-0.013982017	Eh

Report data

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