diphenamid_CONF4_octanol

Title:	diphenamid_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379573
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diphenamid_CONF4_octanol
O	1.627694	1.115010	1.205532
N	0.768979	2.556348	-0.304104
C	0.276510	0.153452	-0.519815
C	-1.211068	0.152336	-0.236634
C	0.966764	-1.146413	-0.162588
C	0.956307	1.320522	0.202344
C	-2.096230	-0.269653	-1.225020
C	0.516285	-1.991320	0.844753
C	-1.724923	0.546440	0.996614
C	2.111925	-1.504542	-0.870790
C	-3.463144	-0.297971	-0.990527
C	1.196302	-3.167082	1.137926
C	-3.093125	0.521789	1.232178
C	2.795510	-2.674981	-0.578409
C	1.273799	3.712294	0.408253
C	-0.131887	2.876445	-1.390958
C	-3.966917	0.099859	0.240702
C	2.337974	-3.513039	0.429825
H	0.405147	0.282064	-1.597613
H	-1.710820	-0.575805	-2.190772
H	-0.374710	-1.744937	1.408160
H	-1.062749	0.872466	1.789822
H	2.473530	-0.858544	-1.663038
H	-4.135601	-0.626671	-1.772661
H	0.829333	-3.814583	1.924277
H	-3.474666	0.834175	2.195958
H	3.682820	-2.935126	-1.141699
H	1.725860	4.409747	-0.297742
H	0.467950	4.233939	0.931412
H	2.027186	3.425539	1.134272
H	-0.238607	2.059357	-2.097107
H	-1.124950	3.152246	-1.027774
H	0.270962	3.724748	-1.944290
H	-5.033476	0.083280	0.424810
H	2.864945	-4.430747	0.658080

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	C6	1.224492
N2	C15	1.448622
N2	C6	1.348646
N2	C16	1.447506
C3	H19	1.093040
C3	C4	1.514292
C3	C5	1.514500
C3	C6	1.531565
C4	C7	1.392298
C4	C9	1.392934
C5	C10	1.393270
C5	C8	1.389797
C7	H20	1.083950
C7	C11	1.387171
C8	C12	1.389529
C8	H21	1.082591
C9	C13	1.388551
C9	H22	1.083488
C10	C14	1.386616
C10	H23	1.084310
C11	H24	1.082578
C11	C17	1.388517
C12	H25	1.082715
C12	C18	1.387266
C13	H26	1.082604
C13	C17	1.387286
C14	H27	1.082723
C14	C18	1.388602
C15	H29	1.093253
C15	H30	1.084861
C15	H28	1.090518
C16	H33	1.089992
C16	H32	1.092768
C16	H31	1.085204
C17	H34	1.082460
C18	H35	1.082583

Solvation input


CPCM Dielectric	-0.02894471Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-750.00148439	Eh
Nuclear Repulsion	1277.54010748	Eh
Electronic Energy	-2027.54159187	Eh
One Electron Energy	-3552.96244660	Eh
Two Electron Energy	1525.42085473	Eh
Potential Energy	-1496.58195911	Eh
Kinetic Energy	746.58047471	Eh
Virial Ratio	2.00458224
Dispersion correction	-0.016645165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91563	0.76822	-1.14740
y	7.65070	-6.58436	1.06634
z	-3.44452	1.83144	-1.61307
μ [Debye]			5.71515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-750.00148439	Eh
Final Single Point Energy	-750.01812956
CPCM Dielectric	-0.02894471	Eh
Nuclear Repulsion	1277.54010748	Eh
Dispersion correction	-0.016645165	Eh

Report data

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