amisulbrom_CONF70_octanol

Title:	amisulbrom_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423457
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_CONF70_octanol
Br	3.865798	1.569739	-0.527913
S	0.369024	-2.608581	0.499667
S	-3.586459	0.219353	-1.626828
F	-1.522037	1.371325	3.757753
O	-0.418147	-2.881051	1.674626
O	1.193777	-3.620649	-0.102751
O	-3.434613	0.846277	-2.912159
O	-4.700685	-0.629136	-1.314022
N	1.338443	-1.272221	0.851690
N	-2.167620	-0.812515	-1.572169
N	-1.790618	-1.321764	-0.404743
N	-3.330482	1.261415	-0.433313
N	-0.314515	-1.834313	-2.021832
C	0.811921	-0.156384	1.523657
C	2.414553	-0.850404	0.031453
C	1.576303	0.955522	1.151317
C	2.563236	0.480217	0.229261
C	-0.682769	-1.922279	-0.736210
C	-0.249951	-0.043841	2.413816
C	3.224182	-1.758616	-0.816567
C	1.290343	2.212918	1.673478
C	-0.501976	1.221829	2.899170
C	0.235053	2.347648	2.553424
C	-1.279853	-1.119855	-2.538193
C	-3.796348	0.943982	0.917649
C	-2.140131	2.104086	-0.510592
H	-0.852112	-0.876385	2.742135
H	3.599484	-2.612777	-0.256023
H	2.668017	-2.131292	-1.676595
H	4.084147	-1.215270	-1.200869
H	1.877514	3.078684	1.397648
H	-0.017314	3.311767	2.973845
H	-1.378378	-0.814579	-3.567266
H	-3.108864	0.282735	1.442978
H	-4.783397	0.493893	0.893275
H	-3.874008	1.885313	1.456464
H	-1.917532	2.386457	-1.536106
H	-1.268658	1.609340	-0.075388
H	-2.337707	3.016475	0.047115

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	1.859311
S2	O6	1.437848
S2	O5	1.440280
S2	N9	1.688061
S2	C18	1.762008
S3	O8	1.435019
S3	N10	1.755233
S3	N12	1.604960
S3	O7	1.438112
F4	C22	1.341655
N9	C15	1.417297
N9	C14	1.404940
N10	C24	1.347513
N10	N11	1.328288
N11	C18	1.303003
N12	C26	1.460480
N12	C25	1.463862
N13	C24	1.307271
N13	C18	1.340214
C14	C19	1.390187
C14	C16	1.399733
C15	C17	1.353435
C15	C20	1.483066
C16	C17	1.431831
C16	C21	1.391212
C19	C22	1.378770
C19	H27	1.078666
C20	H28	1.088417
C20	H30	1.087406
C20	H29	1.089888
C21	C23	1.380614
C21	H31	1.081852
C22	C23	1.389324
C23	H32	1.081651
C24	H33	1.077911
C25	H35	1.085099
C25	H36	1.087408
C25	H34	1.088969
C26	H38	1.092539
C26	H37	1.086721
C26	H39	1.087441

Solvation input


CPCM Dielectric	-0.02686738Eh
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	-4548.40013645	Eh
Nuclear Repulsion	3567.69351891	Eh
Electronic Energy	-8116.09365536	Eh
One Electron Energy	-13392.90998247	Eh
Two Electron Energy	5276.81632711	Eh
Potential Energy	-9086.75424623	Eh
Kinetic Energy	4538.35410979	Eh
Virial Ratio	2.00221358
Dispersion correction	-0.028304693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.41488	41.73998	0.32510
y	-7.91121	10.68283	2.77162
z	3.83394	-4.01258	-0.17864
μ [Debye]			7.10773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40013645	Eh
Final Single Point Energy	-4548.42844114
CPCM Dielectric	-0.02686738	Eh
Nuclear Repulsion	3567.69351891	Eh
Dispersion correction	-0.028304693	Eh

Report data

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