dymron_CONF1_gas

Title:	dymron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379570
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_CONF1_gas
O	-0.372704	-2.786629	0.886363
N	1.611767	-1.793332	0.472215
N	-0.364730	-0.634901	0.117956
C	2.472445	-1.030047	-0.431432
C	2.441223	0.453939	-0.067345
C	2.100158	-1.298332	-1.893670
C	3.901930	-1.530083	-0.191794
C	2.421548	0.830439	1.275822
C	2.467010	1.456549	-1.031946
C	0.229273	-1.805148	0.504528
C	2.425562	2.165796	1.640849
C	2.471621	2.796851	-0.666956
C	2.449911	3.156794	0.669466
C	-1.727944	-0.340726	0.033341
C	-2.757688	-1.255871	0.252718
C	-2.065185	0.967130	-0.312211
C	-4.424799	0.454070	-0.219765
C	-4.074586	-0.847417	0.123017
C	-3.388119	1.353119	-0.434314
C	-5.863399	0.864424	-0.337483
H	1.115049	-0.909369	-2.149737
H	2.826201	-0.867770	-2.583291
H	2.086783	-2.374258	-2.069122
H	3.997469	-2.584113	-0.463976
H	4.191626	-1.414238	0.852451
H	4.606633	-0.964100	-0.798713
H	1.967504	-2.705370	0.714292
H	2.379533	0.065113	2.040194
H	2.477483	1.205790	-2.083701
H	2.400748	2.434214	2.688600
H	2.487946	3.558943	-1.435066
H	2.446667	4.200424	0.953917
H	-2.537318	-2.273745	0.527617
H	-1.282196	1.697212	-0.487748
H	-4.855748	-1.577718	0.299821
H	-3.612014	2.378612	-0.703102
H	-5.959971	1.882589	-0.713114
H	-6.370748	0.824020	0.628106
H	-6.413071	0.211328	-1.016615
H	0.237164	0.161471	-0.018778

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	1.213045
N2	H27	1.008446
N2	C10	1.382922
N2	C4	1.462856
N3	H40	1.007562
N3	C14	1.397158
N3	C10	1.368121
C4	C5	1.528316
C4	C7	1.533261
C4	C6	1.532552
C5	C9	1.391527
C5	C8	1.395076
C6	H22	1.090000
C6	H23	1.090220
C6	H21	1.089634
C7	H24	1.092790
C7	H25	1.089858
C7	H26	1.088712
C8	C11	1.384355
C8	H28	1.082476
C9	H29	1.081286
C9	C12	1.389118
C11	C13	1.387896
C11	H30	1.081872
C12	C13	1.384216
C12	H31	1.082148
C13	H32	1.081705
C14	C15	1.394987
C14	C16	1.394140
C15	C18	1.384874
C15	H33	1.077126
C16	C19	1.383492
C16	H34	1.084852
C17	C19	1.388894
C17	C20	1.500606
C17	C18	1.390689
C18	H35	1.083888
C19	H36	1.083518
C20	H38	1.091512
C20	H37	1.089534
C20	H39	1.090823

Total SCF energy

	Value	Units
Total Energy	-844.68941100	Eh
Nuclear Repulsion	1514.91110914	Eh
Electronic Energy	-2359.60052014	Eh
One Electron Energy	-4152.63173936	Eh
Two Electron Energy	1793.03121922	Eh
Potential Energy	-1685.57099676	Eh
Kinetic Energy	840.88158576	Eh
Virial Ratio	2.00452837
Dispersion correction	-0.019126131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.87025	-0.67446	1.19578
y	2.63195	-1.56416	1.06779
z	-5.68872	5.09368	-0.59504
μ [Debye]			4.34651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.689411	Eh
Final Single Point Energy	-844.70853713
Nuclear Repulsion	1514.91110914	Eh
Dispersion correction	-0.019126131	Eh

Report data

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