oxadiargyl_CONF25_water

Title:	oxadiargyl_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362994
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_CONF25_water
Cl	0.098082	-3.081338	-0.365448
Cl	-4.739858	-0.775501	-0.368276
O	3.171961	-0.195652	-1.060532
O	1.724120	-1.268384	-2.441420
O	-3.202258	1.756252	-0.246566
N	1.125859	-0.258124	-0.431192
N	1.796838	0.486823	0.504103
C	4.192151	1.142979	0.723752
C	3.006565	0.493897	0.097795
C	5.226302	0.063816	1.065820
C	3.759090	1.871512	1.992690
C	4.790365	2.144371	-0.271784
C	-0.268981	-0.398433	-0.395965
C	1.948491	-0.658884	-1.430568
C	-1.063220	0.736230	-0.336085
C	-0.864044	-1.655634	-0.399774
C	-2.442098	0.631298	-0.296956
C	-2.244320	-1.774317	-0.401678
C	-3.024884	-0.633250	-0.348474
C	-3.656688	2.125930	1.057353
C	-2.553916	2.398653	1.970064
C	-1.631754	2.605674	2.711482
H	5.573466	-0.469462	0.180567
H	6.094491	0.532282	1.530457
H	4.823076	-0.666105	1.768884
H	4.632414	2.336255	2.450813
H	3.322080	1.192257	2.724953
H	3.036039	2.659793	1.781797
H	4.066870	2.913004	-0.546746
H	5.139162	1.660221	-1.184144
H	5.646979	2.638627	0.187805
H	-0.604363	1.716279	-0.331245
H	-2.706991	-2.751106	-0.425486
H	-4.264761	3.019509	0.917795
H	-4.302655	1.353776	1.484507
H	-0.820141	2.785328	3.381322

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	1.720319
Cl2	C19	1.720977
O3	C9	1.358144
O3	C14	1.359555
O4	C14	1.201522
O5	C20	1.429466
O5	C17	1.358640
N6	C13	1.402322
N6	N7	1.371107
N6	C14	1.355022
N7	C9	1.276157
C8	C12	1.533538
C8	C11	1.525944
C8	C10	1.533320
C8	C9	1.489545
C10	H24	1.090459
C10	H25	1.090722
C10	H23	1.090221
C11	H28	1.090259
C11	H26	1.090210
C11	H27	1.090217
C12	H30	1.090166
C12	H29	1.090801
C12	H31	1.090550
C13	C15	1.386312
C13	C16	1.390924
C15	H32	1.082160
C15	C17	1.383418
C16	C18	1.385370
C17	C19	1.393332
C18	H33	1.081087
C18	C19	1.383526
C20	H35	1.093598
C20	H34	1.089822
C20	C21	1.457232
C21	C22	1.201225
C22	H36	1.067556

Solvation input


CPCM Dielectric	-0.03233953Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1835.63426279	Eh
Nuclear Repulsion	2079.80102381	Eh
Electronic Energy	-3915.43528661	Eh
One Electron Energy	-6651.57416623	Eh
Two Electron Energy	2736.13887963	Eh
Potential Energy	-3666.14193311	Eh
Kinetic Energy	1830.50767031	Eh
Virial Ratio	2.00280064
Dispersion correction	-0.018277555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.21405	-33.61115	0.60290
y	22.95041	-21.42693	1.52348
z	14.05247	-11.92906	2.12341
μ [Debye]			6.81721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.63426279	Eh
Final Single Point Energy	-1835.65254035
CPCM Dielectric	-0.03233953	Eh
Nuclear Repulsion	2079.80102381	Eh
Dispersion correction	-0.018277555	Eh

Report data

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