amisulbrom_CONF62_octanol

Title:	amisulbrom_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423464
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_CONF62_octanol
Br	4.220562	1.413719	-0.204962
S	0.318775	-2.524067	0.318517
S	-3.848112	0.148468	-1.627057
F	-1.672747	1.523204	3.365959
O	-0.467839	-2.855797	1.478519
O	1.101745	-3.515985	-0.367599
O	-3.743783	0.946426	-2.818774
O	-4.822988	-0.894878	-1.481084
N	1.335014	-1.251049	0.751322
N	-2.292503	-0.662266	-1.606986
N	-1.927695	-1.325619	-0.514860
N	-3.816050	1.069406	-0.311909
N	-0.289327	-1.346250	-2.055464
C	0.824598	-0.123715	1.411485
C	2.524677	-0.893327	0.074415
C	1.710456	0.934363	1.177719
C	2.757263	0.411299	0.353455
C	-0.728413	-1.712472	-0.842882
C	-0.333133	0.044492	2.162357
C	3.346632	-1.831004	-0.727641
C	1.455638	2.193136	1.712400
C	-0.554935	1.313500	2.653620
C	0.305965	2.385383	2.452437
C	-1.305901	-0.674141	-2.525996
C	-4.209606	0.506626	0.980068
C	-2.823366	2.140122	-0.262344
H	-1.030064	-0.749326	2.383632
H	3.589993	-2.737309	-0.176084
H	2.857517	-2.117838	-1.658208
H	4.284104	-1.347753	-0.992289
H	2.135989	3.017794	1.546603
H	0.071673	3.354195	2.872653
H	-1.375261	-0.197851	-3.490410
H	-5.013863	-0.212458	0.864818
H	-4.581679	1.326309	1.590374
H	-3.373617	0.029061	1.489597
H	-3.146373	2.854769	0.490908
H	-2.759620	2.665903	-1.210769
H	-1.833052	1.769456	0.011921

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	1.859548
S2	O6	1.437949
S2	N9	1.685419
S2	O5	1.440282
S2	C18	1.761856
S3	N12	1.605855
S3	O7	1.437988
S3	N10	1.754312
S3	O8	1.435361
F4	C22	1.341978
N9	C15	1.414732
N9	C14	1.402577
N10	C24	1.348371
N10	N11	1.328857
N11	C18	1.302126
N12	C26	1.460928
N12	C25	1.463151
N13	C18	1.340623
N13	C24	1.306351
C14	C16	1.399614
C14	C19	1.390124
C15	C17	1.354256
C15	C20	1.482613
C16	C17	1.431367
C16	C21	1.391160
C19	C22	1.378737
C19	H27	1.079269
C20	H30	1.087393
C20	H29	1.089707
C20	H28	1.088498
C21	H31	1.081863
C21	C23	1.380711
C22	C23	1.389445
C23	H32	1.081698
C24	H33	1.077848
C25	H35	1.087562
C25	H36	1.089296
C25	H34	1.084986
C26	H39	1.092399
C26	H38	1.086287
C26	H37	1.087402

Solvation input


CPCM Dielectric	-0.02715967Eh
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	-4548.40116564	Eh
Nuclear Repulsion	3535.98709317	Eh
Electronic Energy	-8084.38825882	Eh
One Electron Energy	-13329.72039822	Eh
Two Electron Energy	5245.33213940	Eh
Potential Energy	-9086.75465579	Eh
Kinetic Energy	4538.35349015	Eh
Virial Ratio	2.00221395
Dispersion correction	-0.027428091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.20620	47.30284	0.09664
y	-7.31139	10.08492	2.77353
z	2.20603	-2.05156	0.15446
μ [Debye]			7.06494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40116564	Eh
Final Single Point Energy	-4548.42859374
CPCM Dielectric	-0.02715967	Eh
Nuclear Repulsion	3535.98709317	Eh
Dispersion correction	-0.027428091	Eh

Report data

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