amisulbrom_CONF89_octanol

Title:	amisulbrom_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423445
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_CONF89_octanol
Br	1.372385	-1.436085	3.309018
S	1.747896	-0.521425	-2.113085
S	-3.495136	0.108017	-1.546424
F	1.010193	4.551951	-0.068500
O	2.490745	-1.702534	-2.461502
O	1.911100	0.712001	-2.838068
O	-3.735664	0.891423	-2.723840
O	-4.348338	-0.982145	-1.158429
N	2.028119	-0.181404	-0.483255
N	-1.975414	-0.720726	-1.832422
N	-0.868293	-0.001583	-1.975861
N	-3.172999	1.064508	-0.298370
N	-0.407885	-2.202135	-2.000604
C	1.622982	1.035443	0.091781
C	1.970471	-1.197844	0.505317
C	1.339455	0.788199	1.440048
C	1.566276	-0.609873	1.654725
C	0.032137	-0.938710	-2.074160
C	1.522434	2.311602	-0.449442
C	2.364220	-2.608559	0.268354
C	0.938307	1.823685	2.277978
C	1.118176	3.305764	0.415718
C	0.820760	3.096302	1.756937
C	-1.696387	-2.038639	-1.847958
C	-2.616851	2.398289	-0.521415
C	-2.792485	0.435863	0.962855
H	1.754995	2.551300	-1.474769
H	3.363464	-2.680602	-0.157992
H	2.371737	-3.141615	1.216108
H	1.674276	-3.136990	-0.389550
H	0.722523	1.644282	3.322749
H	0.510797	3.924929	2.379278
H	-2.438765	-2.813793	-1.749742
H	-3.016827	2.847089	-1.424626
H	-1.528028	2.377330	-0.578793
H	-2.917212	3.017835	0.320889
H	-3.069765	1.109619	1.770467
H	-1.714654	0.260380	1.012590
H	-3.318884	-0.501439	1.119897

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	1.859275
S2	N9	1.688338
S2	O5	1.438137
S2	O6	1.439992
S2	C18	1.766202
S3	N10	1.754470
S3	O8	1.437688
S3	N12	1.605081
S3	O7	1.434534
F4	C22	1.341309
N9	C14	1.405532
N9	C15	1.419066
N10	N11	1.327953
N10	C24	1.347216
N11	C18	1.303320
N12	C26	1.459683
N12	C25	1.462197
N13	C18	1.339878
N13	C24	1.307773
C14	C16	1.399765
C14	C19	1.389825
C15	C20	1.483680
C15	C17	1.352857
C16	C21	1.391143
C16	C17	1.432529
C19	H27	1.078348
C19	C22	1.378508
C20	H29	1.087402
C20	H30	1.090000
C20	H28	1.088784
C21	H31	1.081802
C21	C23	1.380165
C22	C23	1.389676
C23	H32	1.081669
C24	H33	1.077792
C25	H35	1.090535
C25	H34	1.084985
C25	H36	1.087902
C26	H38	1.093155
C26	H37	1.087690
C26	H39	1.086413

Solvation input


CPCM Dielectric	-0.02768202Eh
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	-4548.39948326	Eh
Nuclear Repulsion	3578.37182557	Eh
Electronic Energy	-8126.77130883	Eh
One Electron Energy	-13414.19955369	Eh
Two Electron Energy	5287.42824486	Eh
Potential Energy	-9086.75076102	Eh
Kinetic Energy	4538.35127776	Eh
Virial Ratio	2.00221407
Dispersion correction	-0.027977448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.92485	19.69007	-1.23478
y	14.17119	-14.03172	0.13947
z	-25.54443	28.40662	2.86219
μ [Debye]			7.93117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39948326	Eh
Final Single Point Energy	-4548.42746071
CPCM Dielectric	-0.02768202	Eh
Nuclear Repulsion	3578.37182557	Eh
Dispersion correction	-0.027977448	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License