oxadiargyl_CONF10_water

Title:	oxadiargyl_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362999
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_CONF10_water
Cl	0.223940	-2.599010	-1.796261
Cl	-4.620062	-1.379712	0.160081
O	2.926317	0.740427	-1.093721
O	1.273994	0.453550	-2.625146
O	-3.294574	0.827007	1.389259
N	1.096272	-0.107813	-0.373981
N	1.919984	0.017016	0.714924
C	4.229937	0.911324	0.983443
C	2.995760	0.517716	0.244783
C	4.217862	2.438065	1.142055
C	5.468841	0.479039	0.194211
C	4.229973	0.246494	2.357617
C	-0.261980	-0.439607	-0.240788
C	1.685924	0.359293	-1.499605
C	-1.076753	0.379977	0.528649
C	-0.787243	-1.553573	-0.876221
C	-2.426677	0.098397	0.668599
C	-2.138006	-1.841036	-0.754589
C	-2.943863	-1.021347	0.008860
C	-2.864956	2.058167	1.949022
C	-2.603046	3.066472	0.927611
C	-2.373923	3.886974	0.081323
H	3.353570	2.768425	1.719388
H	5.118153	2.754419	1.670220
H	4.200458	2.947606	0.178146
H	5.541534	0.982741	-0.769585
H	5.481845	-0.597864	0.021399
H	6.361417	0.736203	0.765087
H	3.364456	0.534636	2.953849
H	5.123458	0.552596	2.902122
H	4.243831	-0.840814	2.277742
H	-0.626438	1.239820	1.005336
H	-2.558853	-2.705456	-1.248846
H	-3.681839	2.383214	2.592698
H	-1.987033	1.922299	2.587371
H	-2.183049	4.618534	-0.672050

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	1.721018
Cl2	C19	1.720737
O3	C9	1.358682
O3	C14	1.359625
O4	C14	1.202253
O5	C20	1.419035
O5	C17	1.342933
N6	C13	1.404520
N6	N7	1.371057
N6	C14	1.353849
N7	C9	1.276333
C8	C10	1.535005
C8	C12	1.526549
C8	C11	1.531222
C8	C9	1.491221
C10	H24	1.090670
C10	H23	1.090620
C10	H25	1.090438
C11	H27	1.090758
C11	H26	1.089909
C11	H28	1.090286
C12	H30	1.090183
C12	H31	1.090326
C12	H29	1.089788
C13	C15	1.388383
C13	C16	1.385856
C15	H32	1.081362
C15	C17	1.386062
C16	C18	1.386359
C17	C19	1.398772
C18	H33	1.081029
C18	C19	1.379909
C20	H35	1.093937
C20	H34	1.089620
C20	C21	1.458957
C21	C22	1.200802
C22	H36	1.067326

Solvation input


CPCM Dielectric	-0.03558341Eh
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	-1835.63759602	Eh
Nuclear Repulsion	2072.92921654	Eh
Electronic Energy	-3908.56681256	Eh
One Electron Energy	-6637.85482940	Eh
Two Electron Energy	2729.28801684	Eh
Potential Energy	-3666.14667240	Eh
Kinetic Energy	1830.50907638	Eh
Virial Ratio	2.00280169
Dispersion correction	-0.017662560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.80615	-34.61645	1.18970
y	20.90143	-19.64455	1.25688
z	17.33532	-14.84857	2.48675
μ [Debye]			7.70088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.63759602	Eh
Final Single Point Energy	-1835.65525858
CPCM Dielectric	-0.03558341	Eh
Nuclear Repulsion	2072.92921654	Eh
Dispersion correction	-0.017662560	Eh

Report data

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