amisulbrom_CONF105_octanol

Title:	amisulbrom_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423492
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H13BrFN5O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
amisulbrom_CONF105_octanol
Br	4.221177	-1.273144	2.245625
S	0.763752	0.248292	-1.891877
S	-4.297643	-0.394516	-0.339328
F	-0.005418	4.153710	1.894222
O	1.406660	-0.629299	-2.833086
O	0.452938	1.613742	-2.228241
O	-4.883687	-1.697090	-0.172358
O	-4.195027	0.548128	0.737980
N	1.684937	0.275625	-0.489531
N	-2.641647	-0.804450	-0.746428
N	-1.801657	0.156868	-1.115536
N	-4.865109	0.326465	-1.654654
N	-0.795662	-1.854366	-1.155750
C	1.508862	1.220846	0.527416
C	2.587989	-0.721870	-0.059490
C	2.342250	0.842072	1.587489
C	2.992626	-0.365803	1.183453
C	-0.721288	-0.530589	-1.351057
C	0.688897	2.341033	0.607688
C	2.982214	-1.907236	-0.858693
C	2.394328	1.609939	2.747030
C	0.766814	3.062971	1.778685
C	1.598319	2.732914	2.842413
C	-2.034807	-2.007784	-0.773299
C	-4.637762	1.757106	-1.855663
C	-4.972602	-0.467384	-2.875650
H	0.024931	2.665223	-0.178348
H	2.126140	-2.519551	-1.140262
H	3.519726	-1.634643	-1.765521
H	3.642256	-2.533200	-0.263230
H	3.041755	1.333836	3.568686
H	1.613101	3.350961	3.729932
H	-2.521667	-2.934203	-0.515564
H	-4.674002	2.296600	-0.915129
H	-5.446070	2.126722	-2.482765
H	-3.686691	1.951937	-2.351390
H	-4.037019	-0.469079	-3.438355
H	-5.749390	-0.022537	-3.493441
H	-5.267877	-1.490196	-2.660969

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C17	1.860326
S2	N9	1.678065
S2	O5	1.438531
S2	O6	1.440208
S2	C18	1.761955
S3	N12	1.603719
S3	O8	1.435166
S3	N10	1.753881
S3	O7	1.438063
F4	C22	1.341418
N9	C14	1.399509
N9	C15	1.412598
N10	C24	1.347958
N10	N11	1.328893
N11	C18	1.302023
N12	C25	1.462472
N12	C26	1.460336
N13	C24	1.305866
N13	C18	1.340172
C14	C16	1.400628
C14	C19	1.390541
C15	C20	1.482981
C15	C17	1.354778
C16	C21	1.391714
C16	C17	1.430104
C19	H27	1.078797
C19	C22	1.377860
C20	H30	1.087227
C20	H28	1.089529
C20	H29	1.088836
C21	H31	1.081903
C21	C23	1.379783
C22	C23	1.389912
C23	H32	1.081615
C24	H33	1.077828
C25	H36	1.090064
C25	H35	1.087766
C25	H34	1.084883
C26	H37	1.091767
C26	H39	1.086011
C26	H38	1.087637

Solvation input


CPCM Dielectric	-0.02945748Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.40340510	Eh
Nuclear Repulsion	3416.26317956	Eh
Electronic Energy	-7964.66658466	Eh
One Electron Energy	-13091.52981681	Eh
Two Electron Energy	5126.86323215	Eh
Potential Energy	-9086.75857208	Eh
Kinetic Energy	4538.35516697	Eh
Virial Ratio	2.00221407
Dispersion correction	-0.023413516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.74561	53.86820	-1.87741
y	9.79799	-10.59023	-0.79224
z	-33.93450	32.87238	-1.06212
μ [Debye]			5.84082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.4034051	Eh
Final Single Point Energy	-4548.42681862
CPCM Dielectric	-0.02945748	Eh
Nuclear Repulsion	3416.26317956	Eh
Dispersion correction	-0.023413516	Eh

Report data

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