oxadiargyl_CONF1_octanol

Title:	oxadiargyl_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363010
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_CONF1_octanol
Cl	0.558053	-2.872211	-0.730595
Cl	-4.582534	-1.598447	0.109036
O	2.822171	1.021377	-1.195313
O	0.943498	1.495175	-2.376279
O	-3.663687	1.096586	0.078592
N	1.016881	0.089503	-0.522006
N	2.011048	-0.338746	0.317312
C	4.453804	0.131084	0.410855
C	3.062297	0.233418	-0.116734
C	5.393071	-0.255460	-0.738311
C	4.496963	-0.938459	1.498775
C	4.868620	1.487579	0.993233
C	-0.313806	-0.330072	-0.378510
C	1.495311	0.930887	-1.472195
C	-1.303634	0.627762	-0.199776
C	-0.643383	-1.677441	-0.425851
C	-2.633396	0.252471	-0.070366
C	-1.962190	-2.067123	-0.255760
C	-2.942600	-1.111162	-0.082074
C	-3.446272	2.492131	-0.036969
C	-2.829476	3.065343	1.153816
C	-2.329412	3.572275	2.120429
H	5.435801	0.511202	-1.512722
H	6.403983	-0.385965	-0.350204
H	5.092139	-1.194870	-1.204792
H	4.204724	-1.917165	1.116209
H	3.847186	-0.694625	2.339752
H	5.515196	-1.021333	1.880307
H	5.886707	1.421432	1.379639
H	4.217408	1.784274	1.816737
H	4.851306	2.279289	0.243207
H	-1.003914	1.665724	-0.148877
H	-2.227851	-3.115071	-0.280126
H	-2.853081	2.730484	-0.925812
H	-4.434727	2.928113	-0.185523
H	-1.892640	4.005366	2.992633

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	1.721567
Cl2	C19	1.721439
O3	C9	1.357156
O3	C14	1.358459
O4	C14	1.200119
O5	C20	1.417099
O5	C17	1.340231
N6	N7	1.369752
N6	C14	1.356349
N6	C13	1.402627
N7	C9	1.273143
C8	C12	1.533400
C8	C9	1.491682
C8	C10	1.533695
C8	C11	1.526222
C10	H24	1.090689
C10	H25	1.091172
C10	H23	1.090554
C11	H26	1.090700
C11	H28	1.090520
C11	H27	1.090370
C12	H31	1.090708
C12	H29	1.090957
C12	H30	1.090992
C13	C16	1.387900
C13	C15	1.388939
C15	C17	1.387753
C15	H32	1.081567
C16	C18	1.385653
C17	C19	1.398299
C18	C19	1.380301
C18	H33	1.081372
C20	C21	1.458416
C20	H35	1.090501
C20	H34	1.094865
C21	C22	1.200577
C22	H36	1.067276

Solvation input


CPCM Dielectric	-0.02733448Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1835.64518988	Eh
Nuclear Repulsion	2067.78457904	Eh
Electronic Energy	-3903.42976891	Eh
One Electron Energy	-6627.50598643	Eh
Two Electron Energy	2724.07621752	Eh
Potential Energy	-3666.16474967	Eh
Kinetic Energy	1830.51955980	Eh
Virial Ratio	2.00280010
Dispersion correction	-0.017717492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.44641	-35.27977	1.16663
y	15.05008	-14.43887	0.61122
z	8.87668	-7.70461	1.17207
μ [Debye]			4.48134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1835.64518988	Eh
Final Single Point Energy	-1835.66290737
CPCM Dielectric	-0.02733448	Eh
Nuclear Repulsion	2067.78457904	Eh
Dispersion correction	-0.017717492	Eh

Report data

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