amisulbrom_CONF73_octanol

Title:	amisulbrom_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423455
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_CONF73_octanol
Br	0.659233	-1.232238	3.553025
S	1.931614	-0.921768	-1.858737
S	-3.301764	-0.094686	-1.331961
F	1.599053	4.333746	-0.393848
O	2.268570	-2.315821	-1.980947
O	2.716071	0.075149	-2.543366
O	-4.023454	0.657540	-2.322795
O	-3.740699	-1.390268	-0.893859
N	1.882482	-0.512422	-0.233143
N	-1.762298	-0.359018	-2.136199
N	-0.682069	-0.576847	-1.395522
N	-2.909046	0.813102	-0.069914
N	-0.160823	-0.549353	-3.580325
C	1.659313	0.808610	0.183327
C	1.540067	-1.396385	0.818050
C	1.219170	0.756695	1.510552
C	1.167415	-0.628202	1.868329
C	0.238937	-0.676926	-2.308602
C	1.796802	2.014512	-0.493782
C	1.632324	-2.873476	0.733518
C	0.905759	1.927987	2.192638
C	1.475635	3.148667	0.221717
C	1.034306	3.137086	1.539396
C	-1.444878	-0.342810	-3.444891
C	-2.510811	0.180701	1.187674
C	-2.321505	2.126043	-0.323746
H	2.142761	2.100601	-1.512382
H	2.623970	-3.205727	0.431540
H	1.426690	-3.301119	1.711853
H	0.905397	-3.296335	0.039978
H	0.565436	1.900725	3.219277
H	0.799693	4.066829	2.039918
H	-2.159348	-0.180407	-4.235469
H	-3.090871	-0.716350	1.378336
H	-2.723028	0.889510	1.985227
H	-1.449477	-0.061895	1.194733
H	-1.236105	2.063410	-0.424107
H	-2.561519	2.769325	0.519744
H	-2.738161	2.582303	-1.217543

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	1.860459
S2	O6	1.441504
S2	O5	1.439395
S2	N9	1.677061
S2	C18	1.768469
S3	N10	1.756880
S3	O8	1.436360
S3	N12	1.603455
S3	O7	1.438205
F4	C22	1.341106
N9	C15	1.415502
N9	C14	1.402989
N10	N11	1.327760
N10	C24	1.346734
N11	C18	1.300762
N12	C25	1.462891
N12	C26	1.460633
N13	C18	1.339165
N13	C24	1.307593
C14	C19	1.389813
C14	C16	1.399267
C15	C20	1.482381
C15	C17	1.353536
C16	C21	1.391184
C16	C17	1.431301
C19	C22	1.378911
C19	H27	1.079187
C20	H28	1.088551
C20	H29	1.087338
C20	H30	1.090060
C21	C23	1.380279
C21	H31	1.081920
C22	C23	1.389670
C23	H32	1.081660
C24	H33	1.077894
C25	H36	1.088730
C25	H35	1.087905
C25	H34	1.085137
C26	H37	1.091828
C26	H39	1.086576
C26	H38	1.087609

Solvation input


CPCM Dielectric	-0.02781964Eh
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	-4548.39940198	Eh
Nuclear Repulsion	3610.75576104	Eh
Electronic Energy	-8159.15516302	Eh
One Electron Energy	-13478.54719917	Eh
Two Electron Energy	5319.39203615	Eh
Potential Energy	-9086.75207475	Eh
Kinetic Energy	4538.35267277	Eh
Virial Ratio	2.00221374
Dispersion correction	-0.029099498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.71141	13.33701	-1.37439
y	12.70749	-11.51693	1.19056
z	-27.85597	29.80286	1.94689
μ [Debye]			6.77129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39940198	Eh
Final Single Point Energy	-4548.42850148
CPCM Dielectric	-0.02781964	Eh
Nuclear Repulsion	3610.75576104	Eh
Dispersion correction	-0.029099498	Eh

Report data

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