amisulbrom_CONF66_octanol

Title:	amisulbrom_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423461
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_CONF66_octanol
Br	3.144454	2.009615	-0.841249
S	0.576919	-2.693301	0.676037
S	-2.902618	0.267793	-2.055902
F	-1.269737	0.910745	4.331890
O	0.241138	-3.147472	2.001918
O	1.353617	-3.526174	-0.204087
O	-2.329975	0.174894	-3.369456
O	-4.316504	0.144388	-1.825397
N	1.332597	-1.201759	0.817915
N	-2.277006	-1.115007	-1.169304
N	-1.005465	-1.105559	-0.787321
N	-2.285718	1.522667	-1.271260
N	-2.048098	-2.953568	-0.049515
C	0.806130	-0.197863	1.643900
C	2.161648	-0.609373	-0.164154
C	1.335932	1.021164	1.206547
C	2.178429	0.720280	0.089211
C	-0.929665	-2.220812	-0.121820
C	-0.086571	-0.267688	2.706796
C	2.885157	-1.363448	-1.215459
C	0.977988	2.208398	1.837209
C	-0.412453	0.933381	3.300934
C	0.092360	2.162957	2.895054
C	-2.898697	-2.222976	-0.722762
C	-2.665644	1.710251	0.126449
C	-0.966355	2.036211	-1.638763
H	-0.510713	-1.186575	3.082172
H	2.212055	-1.790467	-1.958766
H	3.556663	-0.688507	-1.740593
H	3.488426	-2.168512	-0.799941
H	1.380432	3.157347	1.508400
H	-0.208625	3.067072	3.406928
H	-3.937049	-2.446708	-0.906488
H	-2.548416	2.764723	0.365390
H	-2.032522	1.125647	0.797325
H	-3.706458	1.447198	0.294156
H	-0.808913	1.984696	-2.711269
H	-0.170616	1.496755	-1.127406
H	-0.936172	3.083944	-1.347740

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	1.860469
S2	O6	1.439290
S2	N9	1.678057
S2	O5	1.441173
S2	C18	1.769072
S3	N12	1.603414
S3	O7	1.435958
S3	O8	1.437858
S3	N10	1.757721
F4	C22	1.341014
N9	C15	1.415170
N9	C14	1.402578
N10	N11	1.327711
N10	C24	1.346661
N11	C18	1.300933
N12	C25	1.460521
N12	C26	1.462705
N13	C18	1.339049
N13	C24	1.307878
C14	C19	1.389798
C14	C16	1.399284
C15	C20	1.482342
C15	C17	1.353681
C16	C17	1.431353
C16	C21	1.391180
C19	C22	1.379045
C19	H27	1.079424
C20	H30	1.088447
C20	H28	1.089916
C20	H29	1.087305
C21	H31	1.081934
C21	C23	1.380376
C22	C23	1.389760
C23	H32	1.081680
C24	H33	1.077955
C25	H35	1.092099
C25	H34	1.087541
C25	H36	1.086562
C26	H39	1.087819
C26	H37	1.085224
C26	H38	1.088898

Solvation input


CPCM Dielectric	-0.02769697Eh
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	-4548.39935979	Eh
Nuclear Repulsion	3612.00405763	Eh
Electronic Energy	-8160.40341742	Eh
One Electron Energy	-13481.09259432	Eh
Two Electron Energy	5320.68917690	Eh
Potential Energy	-9086.75389394	Eh
Kinetic Energy	4538.35453416	Eh
Virial Ratio	2.00221332
Dispersion correction	-0.029166678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.06256	31.79024	-0.27232
y	-10.26116	12.97610	2.71494
z	2.70463	-2.82221	-0.11758
μ [Debye]			6.94189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39935979	Eh
Final Single Point Energy	-4548.42852647
CPCM Dielectric	-0.02769697	Eh
Nuclear Repulsion	3612.00405763	Eh
Dispersion correction	-0.029166678	Eh

Report data

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