chlozolinate_CONF2_octanol

Title:	chlozolinate_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397513
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
chlozolinate_CONF2_octanol
Cl	3.069683	-1.402196	-2.604546
Cl	4.485694	1.114455	1.916293
O	-2.297844	0.319198	1.764762
O	-2.981506	-1.245580	-0.244744
O	-1.125423	1.548535	-1.272416
O	-4.535802	0.266518	-0.826191
O	-0.474778	-0.563617	2.700274
N	-0.408158	0.446597	0.623526
C	-2.653734	0.932225	0.528713
C	-1.323125	1.048530	-0.201703
C	-3.316088	2.268814	0.753439
C	-3.526702	-0.052207	-0.262634
C	-1.004836	0.002369	1.795131
C	0.958746	0.254528	0.317023
C	1.927198	0.743148	1.179644
C	1.290161	-0.415064	-0.850627
C	-3.599247	-2.315015	-0.995052
C	2.631021	-0.581220	-1.151628
C	3.256771	0.535331	0.852679
C	3.629786	-0.117073	-0.311480
C	-3.186083	-2.278656	-2.445773
H	-2.665033	2.917722	1.338853
H	-3.516779	2.756172	-0.199240
H	-4.259574	2.147561	1.284745
H	1.652986	1.277011	2.079254
H	0.521843	-0.809035	-1.502097
H	-3.244262	-3.222151	-0.509937
H	-4.682440	-2.270393	-0.878469
H	4.672987	-0.260523	-0.556904
H	-2.101924	-2.330934	-2.551666
H	-3.611637	-3.145925	-2.953091
H	-3.545857	-1.386287	-2.958295

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	C18	1.725513
Cl2	C19	1.725373
O3	C9	1.424878
O3	C13	1.331605
O4	C12	1.312135
O4	C17	1.445080
O5	C10	1.198131
O6	C12	1.198943
O7	C13	1.191883
N8	C10	1.371310
N8	C13	1.387812
N8	C14	1.413952
C9	C10	1.522352
C9	C12	1.535386
C9	C11	1.508537
C11	H22	1.089800
C11	H24	1.089566
C11	H23	1.088757
C14	C15	1.385916
C14	C16	1.386216
C15	C19	1.384868
C15	H25	1.081434
C16	C18	1.384238
C16	H26	1.081637
C17	H27	1.088231
C17	H28	1.090362
C17	C21	1.508847
C18	C20	1.385212
C19	C20	1.385654
C20	H29	1.081240
C21	H30	1.090572
C21	H32	1.090155
C21	H31	1.091157

Solvation input


CPCM Dielectric	-0.02952042Eh
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	-1853.47371153	Eh
Nuclear Repulsion	1978.84355746	Eh
Electronic Energy	-3832.31726898	Eh
One Electron Energy	-6477.60975727	Eh
Two Electron Energy	2645.29248828	Eh
Potential Energy	-3701.91233301	Eh
Kinetic Energy	1848.43862149	Eh
Virial Ratio	2.00272397
Dispersion correction	-0.016891080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.79573	29.43507	-0.36066
y	-3.60082	3.18765	-0.41316
z	-6.02044	5.63066	-0.38978
μ [Debye]			1.71021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.47371153	Eh
Final Single Point Energy	-1853.49060261
CPCM Dielectric	-0.02952042	Eh
Nuclear Repulsion	1978.84355746	Eh
Dispersion correction	-0.016891080	Eh

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