amisulbrom_CONF96_octanol

Title:	amisulbrom_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423441
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_CONF96_octanol
Br	4.794796	0.964311	-0.264547
S	0.153672	-2.076849	0.517202
S	-3.908157	0.609725	-1.667921
F	-0.723272	2.365412	3.614102
O	-0.580543	-2.129694	1.755207
O	0.750752	-3.254416	-0.053600
O	-3.506177	1.945544	-1.323829
O	-4.378596	0.275797	-2.985949
N	1.355229	-0.918636	0.703731
N	-2.443756	-0.358802	-1.559239
N	-1.977786	-0.714778	-0.368458
N	-4.856274	0.003623	-0.532716
N	-0.612780	-1.418547	-2.010853
C	1.169895	0.259817	1.435289
C	2.574878	-0.849407	-0.005546
C	2.299332	1.059385	1.219416
C	3.145760	0.334749	0.322883
C	-0.891203	-1.350517	-0.701643
C	0.117520	0.684217	2.239310
C	3.092411	-1.909437	-0.904623
C	2.408530	2.300346	1.839906
C	0.267193	1.922082	2.825281
C	1.381483	2.734754	2.652588
C	-1.622131	-0.780474	-2.539958
C	-5.356146	-1.359596	-0.686851
C	-4.777893	0.495728	0.841726
H	-0.771282	0.102837	2.428641
H	2.407410	-2.135111	-1.721027
H	4.024485	-1.571877	-1.351315
H	3.302749	-2.834665	-0.369575
H	3.281258	2.922349	1.691522
H	1.434660	3.693149	3.151188
H	-1.797885	-0.605484	-3.588948
H	-6.343691	-1.407326	-0.232938
H	-4.702494	-2.078013	-0.190398
H	-5.458998	-1.631049	-1.733212
H	-4.486345	1.540251	0.870912
H	-4.080657	-0.093054	1.436943
H	-5.773497	0.415320	1.273171

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	1.860307
S2	O6	1.438396
S2	N9	1.679282
S2	O5	1.440320
S2	C18	1.762074
S3	O7	1.436802
S3	O8	1.438756
S3	N12	1.598429
S3	N10	1.759070
F4	C22	1.341567
N9	C14	1.399385
N9	C15	1.412590
N10	C24	1.347102
N10	N11	1.327331
N11	C18	1.302244
N12	C26	1.461986
N12	C25	1.460135
N13	C18	1.340216
N13	C24	1.306093
C14	C16	1.400549
C14	C19	1.390704
C15	C20	1.483187
C15	C17	1.354990
C16	C21	1.391731
C16	C17	1.430143
C19	C22	1.377706
C19	H27	1.078804
C20	H30	1.089296
C20	H28	1.089344
C20	H29	1.087310
C21	C23	1.379851
C21	H31	1.081924
C22	C23	1.389928
C23	H32	1.081643
C24	H33	1.077910
C25	H35	1.090802
C25	H34	1.087916
C25	H36	1.085881
C26	H38	1.089535
C26	H37	1.084841
C26	H39	1.088043

Solvation input


CPCM Dielectric	-0.02832054Eh
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	-4548.40242764	Eh
Nuclear Repulsion	3432.79678358	Eh
Electronic Energy	-7981.19921123	Eh
One Electron Energy	-13124.39896963	Eh
Two Electron Energy	5143.19975841	Eh
Potential Energy	-9086.74742524	Eh
Kinetic Energy	4538.34499760	Eh
Virial Ratio	2.00221610
Dispersion correction	-0.023665288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.83483	60.10397	-1.73086
y	-14.69006	14.61202	-0.07803
z	0.55585	-0.93139	-0.37554
μ [Debye]			4.50622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40242764	Eh
Final Single Point Energy	-4548.42609293
CPCM Dielectric	-0.02832054	Eh
Nuclear Repulsion	3432.79678358	Eh
Dispersion correction	-0.023665288	Eh

Report data

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