oxadiargyl_CONF15_gas

Title:	oxadiargyl_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363018
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
oxadiargyl_CONF15_gas
Cl	0.504538	-2.144742	1.728310
Cl	-4.535862	-1.519914	0.031081
O	2.839577	1.491721	0.305316
O	0.862372	2.521988	0.756612
O	-3.456171	0.860348	-1.362877
N	1.067585	0.305761	0.057671
N	2.123448	-0.498561	-0.273016
C	4.579523	-0.123419	-0.318647
C	3.146726	0.239606	-0.110048
C	5.176122	0.781818	-1.404089
C	4.665177	-1.585716	-0.750889
C	5.339483	0.076869	0.999156
C	-0.255136	-0.156228	0.046998
C	1.479293	1.558270	0.419996
C	-1.212339	0.548131	-0.664482
C	-0.633531	-1.285654	0.769179
C	-2.539492	0.151139	-0.665095
C	-1.949194	-1.715830	0.744241
C	-2.898121	-0.993316	0.040881
C	-4.144325	1.859008	-0.614957
C	-3.235875	2.838858	-0.035005
C	-2.427731	3.583183	0.446191
H	6.223780	0.522723	-1.561953
H	4.656465	0.657399	-2.354949
H	5.134203	1.835463	-1.128127
H	4.140024	-1.762615	-1.689014
H	4.239108	-2.252928	-0.002149
H	5.710841	-1.860544	-0.892654
H	4.933116	-0.552072	1.792284
H	5.309212	1.112625	1.336955
H	6.386499	-0.196244	0.862345
H	-0.929962	1.425552	-1.229065
H	-2.239278	-2.598710	1.295613
H	-4.826974	2.333939	-1.320071
H	-4.751400	1.403708	0.174790
H	-1.701199	4.230668	0.876133

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.718478
Cl2	C19	1.720348
O3	C9	1.354496
O3	C14	1.366731
O4	C14	1.192751
O5	C20	1.424873
O5	C17	1.352841
N6	C14	1.367319
N6	N7	1.367894
N6	C13	1.401120
N7	C9	1.272221
C8	C12	1.534360
C8	C11	1.527247
C8	C9	1.492718
C8	C10	1.534135
C10	H23	1.090706
C10	H25	1.089991
C10	H24	1.090715
C11	H28	1.090432
C11	H26	1.089568
C11	H27	1.089641
C12	H30	1.089869
C12	H29	1.090758
C12	H31	1.090665
C13	C16	1.392958
C13	C15	1.385122
C15	C17	1.385257
C15	H32	1.080906
C16	C18	1.384429
C17	C19	1.391688
C18	H33	1.080572
C18	C19	1.384631
C20	H35	1.095234
C20	C21	1.456617
C20	H34	1.090300
C21	C22	1.199444
C22	H36	1.063925

Total SCF energy

	Value	Units
Total Energy	-1835.62315636	Eh
Nuclear Repulsion	2085.32828596	Eh
Electronic Energy	-3920.95144233	Eh
One Electron Energy	-6662.56803380	Eh
Two Electron Energy	2741.61659148	Eh
Potential Energy	-3666.20129641	Eh
Kinetic Energy	1830.57814004	Eh
Virial Ratio	2.00275597
Dispersion correction	-0.018938996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.73929	-34.87752	0.86177
y	8.43565	-8.76212	-0.32647
z	-7.12430	6.93125	-0.19305
μ [Debye]			2.39321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.62315636	Eh
Final Single Point Energy	-1835.64209536
Nuclear Repulsion	2085.32828596	Eh
Dispersion correction	-0.018938996	Eh

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