diphenamid_CONF4_gas

Title:	diphenamid_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379575
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_gas
O	1.596083	1.131331	1.217900
N	0.782150	2.568133	-0.322142
C	0.281148	0.154732	-0.523373
C	-1.206610	0.151416	-0.244752
C	0.969914	-1.145139	-0.166326
C	0.954533	1.323871	0.207899
C	-2.090910	-0.290791	-1.223346
C	0.509661	-1.989301	0.834283
C	-1.720825	0.560627	0.982391
C	2.115764	-1.505515	-0.867404
C	-3.456416	-0.320584	-0.988869
C	1.184541	-3.164798	1.130609
C	-3.087873	0.532194	1.219082
C	2.794012	-2.676741	-0.573554
C	1.293534	3.707905	0.405726
C	-0.148030	2.895762	-1.375830
C	-3.960371	0.093564	0.235420
C	2.328405	-3.512898	0.430135
H	0.412412	0.285980	-1.601915
H	-1.703961	-0.621750	-2.180167
H	-0.385165	-1.737996	1.387588
H	-1.052896	0.894682	1.766958
H	2.488072	-0.857646	-1.652975
H	-4.127624	-0.666972	-1.763703
H	0.812366	-3.811266	1.914683
H	-3.470179	0.853935	2.179018
H	3.684859	-2.937660	-1.129524
H	1.709538	4.434320	-0.293816
H	0.505893	4.204075	0.980734
H	2.073736	3.396088	1.091468
H	-0.308915	2.066733	-2.057048
H	-1.123655	3.199151	-0.985132
H	0.253542	3.722179	-1.963964
H	-5.026156	0.073789	0.420755
H	2.852295	-4.430762	0.662490

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	1.211924
N2	C15	1.445817
N2	C6	1.363395
N2	C16	1.443203
C3	H19	1.094399
C3	C4	1.513626
C3	C5	1.513785
C3	C6	1.534631
C4	C7	1.391107
C4	C9	1.392031
C5	C10	1.390810
C5	C8	1.387682
C7	H20	1.083868
C7	C11	1.385812
C8	C12	1.387467
C8	H21	1.081672
C9	C13	1.387678
C9	H22	1.083175
C10	C14	1.384969
C10	H23	1.084191
C11	H24	1.082069
C11	C17	1.387218
C12	H25	1.082223
C12	C18	1.385735
C13	H26	1.082198
C13	C17	1.386088
C14	H27	1.082030
C14	C18	1.386845
C15	H29	1.094165
C15	H30	1.084522
C15	H28	1.090916
C16	H33	1.090929
C16	H32	1.093862
C16	H31	1.085003
C17	H34	1.081960
C18	H35	1.082092

Total SCF energy

	Value	Units
Total Energy	-749.97794638	Eh
Nuclear Repulsion	1278.35620741	Eh
Electronic Energy	-2028.33415379	Eh
One Electron Energy	-3553.77163230	Eh
Two Electron Energy	1525.43747851	Eh
Potential Energy	-1496.60055924	Eh
Kinetic Energy	746.62261286	Eh
Virial Ratio	2.00449402
Dispersion correction	-0.016658424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90598	1.10721	-0.79877
y	7.60450	-6.91983	0.68467
z	-3.37610	2.42910	-0.94700
μ [Debye]			3.59790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-749.97794638	Eh
Final Single Point Energy	-749.9946048
Nuclear Repulsion	1278.35620741	Eh
Dispersion correction	-0.016658424	Eh

Report data

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