amisulbrom_CONF97_octanol

Title:	amisulbrom_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423440
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_CONF97_octanol
Br	4.783721	0.942675	-0.298222
S	0.140679	-2.074243	0.556040
S	-3.875283	0.673232	-1.608319
F	-0.712694	2.421002	3.582637
O	-0.586632	-2.107815	1.798793
O	0.729152	-3.262645	-0.001125
O	-3.469878	1.978479	-1.166280
O	-4.312012	0.430599	-2.957182
N	1.345802	-0.916540	0.718578
N	-2.429462	-0.318738	-1.517857
N	-1.969485	-0.686769	-0.328340
N	-4.862333	0.005242	-0.540505
N	-0.631218	-1.430161	-1.975645
C	1.169689	0.270796	1.437937
C	2.558912	-0.859078	-0.002162
C	2.301775	1.062356	1.206823
C	3.138603	0.324739	0.311720
C	-0.901918	-1.351878	-0.665506
C	0.121053	0.712073	2.237908
C	3.052257	-1.921085	-0.912243
C	2.417619	2.312211	1.807985
C	0.276804	1.958744	2.803502
C	1.393819	2.764180	2.615186
C	-1.623862	-0.763272	-2.501861
C	-5.334615	-1.354618	-0.787341
C	-4.812055	0.406095	0.865079
H	-0.771536	0.139480	2.436467
H	2.355203	-2.125447	-1.724490
H	3.985741	-1.595169	-1.364323
H	3.250055	-2.855484	-0.389356
H	3.291913	2.928777	1.646833
H	1.451376	3.731345	3.096102
H	-1.799351	-0.585276	-3.550464
H	-6.323807	-1.452026	-0.345079
H	-4.671096	-2.092696	-0.333353
H	-5.426163	-1.559013	-1.850214
H	-4.133321	-0.226486	1.436550
H	-5.817823	0.307776	1.268345
H	-4.512305	1.443647	0.969543

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	1.860185
S2	O6	1.438413
S2	O5	1.440328
S2	N9	1.678993
S2	C18	1.760964
S3	O7	1.436461
S3	O8	1.438414
S3	N12	1.600220
S3	N10	1.755730
F4	C22	1.341581
N9	C14	1.399378
N9	C15	1.412234
N10	C24	1.347170
N10	N11	1.327395
N11	C18	1.302210
N12	C26	1.462490
N12	C25	1.460547
N13	C24	1.306517
N13	C18	1.340101
C14	C16	1.400571
C14	C19	1.390797
C15	C20	1.483070
C15	C17	1.354986
C16	C21	1.391745
C16	C17	1.430234
C19	C22	1.377804
C19	H27	1.078890
C20	H30	1.088869
C20	H28	1.089676
C20	H29	1.087194
C21	C23	1.379861
C21	H31	1.081903
C22	C23	1.389933
C23	H32	1.081666
C24	H33	1.077983
C25	H34	1.087927
C25	H35	1.091385
C25	H36	1.086212
C26	H37	1.089687
C26	H39	1.085024
C26	H38	1.088053

Solvation input


CPCM Dielectric	-0.02838892Eh
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	-4548.40258334	Eh
Nuclear Repulsion	3438.21706036	Eh
Electronic Energy	-7986.61964370	Eh
One Electron Energy	-13135.23434559	Eh
Two Electron Energy	5148.61470190	Eh
Potential Energy	-9086.75353691	Eh
Kinetic Energy	4538.35095357	Eh
Virial Ratio	2.00221482
Dispersion correction	-0.023786791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.88941	60.13765	-1.75177
y	-14.80493	14.61946	-0.18547
z	0.53550	-1.05125	-0.51575
μ [Debye]			4.66549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40258334	Eh
Final Single Point Energy	-4548.42637013
CPCM Dielectric	-0.02838892	Eh
Nuclear Repulsion	3438.21706036	Eh
Dispersion correction	-0.023786791	Eh

Report data

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