oxadiargyl_CONF17_water

Title:	oxadiargyl_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362996
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_CONF17_water
Cl	0.322765	-2.934123	-1.226748
Cl	-4.528691	-1.149970	0.217405
O	3.137656	0.306243	-1.337319
O	1.495936	-0.237490	-2.810448
O	-3.172585	1.289541	0.821776
N	1.226734	-0.172442	-0.500215
N	2.038399	0.157815	0.553964
C	4.422687	0.875701	0.676191
C	3.163540	0.429008	0.015884
C	4.680284	2.336624	0.284258
C	5.585359	-0.004887	0.207502
C	4.265848	0.766384	2.190277
C	-0.144215	-0.424936	-0.329536
C	1.876680	-0.068449	-1.682357
C	-0.954688	0.587106	0.167299
C	-0.682544	-1.660930	-0.650983
C	-2.312685	0.375715	0.349837
C	-2.041941	-1.881915	-0.487150
C	-2.843011	-0.873922	0.008630
C	-2.668798	2.582836	1.129733
C	-3.785846	3.397766	1.575438
C	-4.688914	4.098748	1.940069
H	5.595757	2.682731	0.765402
H	4.804740	2.456939	-0.792222
H	3.864343	2.983645	0.609139
H	5.411130	-1.056160	0.440601
H	6.496602	0.304916	0.720131
H	5.765474	0.083992	-0.863953
H	4.091517	-0.262568	2.506144
H	3.447609	1.382726	2.562795
H	5.183361	1.110155	2.668200
H	-0.497643	1.538901	0.401542
H	-2.472975	-2.841083	-0.738205
H	-1.910286	2.528833	1.917539
H	-2.206264	3.041075	0.249763
H	-5.496642	4.717773	2.262146

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	1.721387
Cl2	C19	1.720845
O3	C9	1.359007
O3	C14	1.359965
O4	C14	1.202552
O5	C20	1.421707
O5	C17	1.340609
N6	C13	1.404416
N6	C14	1.353035
N6	N7	1.370826
N7	C9	1.276330
C8	C9	1.490299
C8	C10	1.534361
C8	C12	1.526108
C8	C11	1.531963
C10	H23	1.090587
C10	H24	1.090309
C10	H25	1.090845
C11	H26	1.090810
C11	H28	1.090118
C11	H27	1.090472
C12	H31	1.090146
C12	H30	1.090029
C12	H29	1.090369
C13	C15	1.388503
C13	C16	1.385932
C15	H32	1.081515
C15	C17	1.386421
C16	C18	1.386952
C17	C19	1.399736
C18	C19	1.379696
C18	H33	1.081121
C20	C21	1.452777
C20	H35	1.094654
C20	H34	1.094941
C21	C22	1.199943
C22	H36	1.067403

Solvation input


CPCM Dielectric	-0.03785387Eh
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	-1835.63818646	Eh
Nuclear Repulsion	2041.51904955	Eh
Electronic Energy	-3877.15723600	Eh
One Electron Energy	-6574.57602922	Eh
Two Electron Energy	2697.41879322	Eh
Potential Energy	-3666.13724246	Eh
Kinetic Energy	1830.49905600	Eh
Virial Ratio	2.00280750
Dispersion correction	-0.017073238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.81435	-34.47046	1.34389
y	22.33911	-20.62953	1.70958
z	13.55655	-11.55537	2.00118
μ [Debye]			7.51160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.63818646	Eh
Final Single Point Energy	-1835.6552597
CPCM Dielectric	-0.03785387	Eh
Nuclear Repulsion	2041.51904955	Eh
Dispersion correction	-0.017073238	Eh

Report data

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