dymron_CONF10_gas

Title:	dymron_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379569
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF10_gas
O	1.040784	-1.290976	1.820034
N	0.445612	-0.670600	-0.283313
N	-1.150920	-1.007911	1.370221
C	1.799521	-0.536135	-0.809215
C	2.581791	0.534595	-0.050235
C	1.645401	-0.064818	-2.260856
C	2.495194	-1.898726	-0.816134
C	3.938240	0.409173	0.223191
C	1.948596	1.720113	0.315538
C	0.185653	-1.006641	1.010222
C	4.641236	1.434375	0.841572
C	2.644832	2.745378	0.932835
C	3.999688	2.608108	1.198016
C	-2.272796	-0.743078	0.574368
C	-3.220688	0.188880	0.992990
C	-2.493636	-1.421081	-0.621667
C	-4.563900	-0.213575	-0.980325
C	-4.349892	0.435921	0.232963
C	-3.614386	-1.141869	-1.389051
C	-5.781834	0.078040	-1.806977
H	1.092717	-0.798182	-2.852405
H	1.124065	0.892623	-2.319274
H	2.624205	0.070894	-2.717892
H	1.853192	-2.626970	-1.311965
H	2.704407	-2.253180	0.190039
H	3.431219	-1.858869	-1.373881
H	-0.297853	-0.284282	-0.841026
H	4.466744	-0.498688	-0.032674
H	0.888885	1.844870	0.128077
H	5.695628	1.307148	1.050160
H	2.126766	3.654109	1.211139
H	4.546552	3.406475	1.682119
H	-3.065115	0.730387	1.918121
H	-1.797795	-2.184682	-0.943968
H	-5.071574	1.163685	0.585272
H	-3.759461	-1.679198	-2.318563
H	-6.698296	-0.170595	-1.269728
H	-5.781487	-0.492398	-2.734771
H	-5.840660	1.134680	-2.072354
H	-1.285615	-1.075824	2.365750

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	C10	1.211565
N2	H27	1.006492
N2	C10	1.361519
N2	C4	1.458672
N3	C10	1.384207
N3	C14	1.400758
N3	H40	1.006893
C4	C7	1.529923
C4	C6	1.533999
C4	C5	1.527894
C5	C8	1.389405
C5	C9	1.392903
C6	H23	1.088741
C6	H21	1.092343
C6	H22	1.091740
C7	H24	1.090117
C7	H25	1.087102
C7	H26	1.090327
C8	C11	1.388394
C8	H28	1.081201
C9	C12	1.384546
C9	H29	1.083371
C11	H30	1.082330
C11	C13	1.384300
C12	H31	1.082422
C12	C13	1.387371
C13	H32	1.082038
C14	C16	1.392465
C14	C15	1.393660
C15	H33	1.083190
C15	C18	1.383391
C16	C19	1.386693
C16	H34	1.082201
C17	C20	1.500585
C17	C18	1.392736
C17	C19	1.389375
C18	H35	1.083784
C19	H36	1.083403
C20	H39	1.091042
C20	H37	1.091035
C20	H38	1.089129

Total SCF energy

	Value	Units
Total Energy	-844.68715264	Eh
Nuclear Repulsion	1499.46979029	Eh
Electronic Energy	-2344.15694293	Eh
One Electron Energy	-4122.13671127	Eh
Two Electron Energy	1777.97976835	Eh
Potential Energy	-1685.56559531	Eh
Kinetic Energy	840.87844267	Eh
Virial Ratio	2.00452944
Dispersion correction	-0.018460834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.75252	1.54548	-1.20703
y	0.67752	-0.24896	0.42855
z	-11.15711	10.12758	-1.02953
μ [Debye]			4.17700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.68715264	Eh
Final Single Point Energy	-844.70561347
Nuclear Repulsion	1499.46979029	Eh
Dispersion correction	-0.018460834	Eh

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