chlozolinate_CONF18_octanol

Title:	chlozolinate_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397514
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_CONF18_octanol
Cl	3.963074	-2.637630	0.238659
Cl	3.963084	2.668493	-0.551144
O	-2.177261	-0.212770	1.803163
O	-3.951490	0.025763	-1.233449
O	-1.062919	1.292206	-1.127617
O	-3.319669	-1.751395	-0.023726
O	-0.298650	-0.946648	2.754905
N	-0.284593	0.144533	0.716434
C	-2.561974	0.441529	0.606134
C	-1.235277	0.715348	-0.092570
C	-3.327235	1.714216	0.913664
C	-3.335651	-0.572225	-0.245540
C	-0.861673	-0.403136	1.855692
C	1.102001	0.104800	0.441000
C	1.765683	1.282812	0.134326
C	1.760251	-1.115665	0.466004
C	-4.664811	-0.793021	-2.187240
C	3.116896	-1.133562	0.192335
C	3.117659	1.216012	-0.156809
C	3.814402	0.019536	-0.128550
C	-5.254594	0.126242	-3.222628
H	-3.522635	2.276599	0.003812
H	-4.279260	1.482071	1.389737
H	-2.745366	2.344724	1.585321
H	1.247629	2.231503	0.135608
H	1.227972	-2.031173	0.683754
H	-3.968780	-1.502989	-2.637028
H	-5.441451	-1.354530	-1.665922
H	4.872091	-0.013691	-0.350353
H	-5.779967	-0.472654	-3.966460
H	-5.973638	0.819302	-2.785436
H	-4.484653	0.698927	-3.739719

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	1.726379
Cl2	C19	1.726252
O3	C9	1.417388
O3	C13	1.330327
O4	C12	1.308744
O4	C17	1.445321
O5	C10	1.197412
O6	C12	1.199958
O7	C13	1.192050
N8	C10	1.372632
N8	C14	1.414244
N8	C13	1.389558
C9	C10	1.524234
C9	C11	1.516552
C9	C12	1.533500
C11	H24	1.089603
C11	H23	1.089444
C11	H22	1.087330
C14	C15	1.386447
C14	C16	1.386886
C15	H25	1.080924
C15	C19	1.384580
C16	H26	1.081153
C16	C18	1.384088
C17	C21	1.504964
C17	H27	1.091248
C17	H28	1.090979
C18	C20	1.385322
C19	C20	1.384848
C20	H29	1.081206
C21	H32	1.090028
C21	H31	1.090180
C21	H30	1.089945

Solvation input


CPCM Dielectric	-0.03226431Eh
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	-1853.47513299	Eh
Nuclear Repulsion	1943.50198816	Eh
Electronic Energy	-3796.97712116	Eh
One Electron Energy	-6407.31340649	Eh
Two Electron Energy	2610.33628533	Eh
Potential Energy	-3701.90932183	Eh
Kinetic Energy	1848.43418883	Eh
Virial Ratio	2.00272714
Dispersion correction	-0.015908809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.77508	36.24954	-1.52553
y	4.10451	-2.87374	1.23077
z	-10.31009	9.06142	-1.24867
μ [Debye]			5.90727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.47513299	Eh
Final Single Point Energy	-1853.4910418
CPCM Dielectric	-0.03226431	Eh
Nuclear Repulsion	1943.50198816	Eh
Dispersion correction	-0.015908809	Eh

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