amisulbrom_CONF56_octanol

Title:	amisulbrom_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423467
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_CONF56_octanol
Br	4.249283	1.407092	-0.154206
S	0.323726	-2.521433	0.296315
S	-3.874601	0.131381	-1.609573
F	-1.694803	1.517502	3.331631
O	-0.457059	-2.868418	1.455791
O	1.107222	-3.501682	-0.405854
O	-3.796202	0.915267	-2.812460
O	-4.834753	-0.920804	-1.433985
N	1.337582	-1.250288	0.739848
N	-2.310632	-0.662492	-1.601772
N	-1.938294	-1.338571	-0.519910
N	-3.834863	1.070708	-0.307136
N	-0.295673	-1.307298	-2.056172
C	0.823109	-0.125790	1.400662
C	2.539255	-0.894442	0.084291
C	1.716340	0.930172	1.186456
C	2.773385	0.407496	0.375231
C	-0.732094	-1.700611	-0.851036
C	-0.344004	0.041181	2.137221
C	3.370745	-1.831155	-0.709004
C	1.457267	2.187044	1.723755
C	-0.567587	1.307531	2.634514
C	0.297780	2.378616	2.448479
C	-1.320586	-0.641492	-2.517209
C	-4.204855	0.518782	0.996454
C	-2.851438	2.150838	-0.285138
H	-1.046322	-0.752154	2.343551
H	4.316699	-1.352316	-0.950423
H	3.596876	-2.743660	-0.160425
H	2.898909	-2.107088	-1.651650
H	2.141742	3.010874	1.571279
H	0.059674	3.346158	2.869542
H	-1.394465	-0.149039	-3.473111
H	-4.558004	1.345364	1.608804
H	-3.362582	0.037856	1.491924
H	-5.017178	-0.194503	0.902119
H	-3.174526	2.877170	0.457063
H	-2.799793	2.659223	-1.243913
H	-1.855541	1.794373	-0.011879

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	1.859508
S2	O6	1.437983
S2	N9	1.685359
S2	O5	1.440281
S2	C18	1.762078
S3	N12	1.606318
S3	O7	1.437902
S3	N10	1.753937
S3	O8	1.435206
F4	C22	1.341893
N9	C15	1.414355
N9	C14	1.402089
N10	C24	1.348576
N10	N11	1.328963
N11	C18	1.302166
N12	C26	1.460921
N12	C25	1.463169
N13	C18	1.340713
N13	C24	1.306254
C14	C16	1.399572
C14	C19	1.390162
C15	C17	1.354439
C15	C20	1.482607
C16	C17	1.431300
C16	C21	1.391236
C19	C22	1.378743
C19	H27	1.079446
C20	H28	1.087382
C20	H30	1.089656
C20	H29	1.088457
C21	H31	1.081874
C21	C23	1.380701
C22	C23	1.389493
C23	H32	1.081724
C24	H33	1.077830
C25	H34	1.087623
C25	H35	1.089130
C25	H36	1.085147
C26	H39	1.092497
C26	H38	1.086449
C26	H37	1.087569

Solvation input


CPCM Dielectric	-0.02727184Eh
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	-4548.40114693	Eh
Nuclear Repulsion	3534.18940976	Eh
Electronic Energy	-8082.59055669	Eh
One Electron Energy	-13326.13574268	Eh
Two Electron Energy	5243.54518600	Eh
Potential Energy	-9086.75356532	Eh
Kinetic Energy	4538.35241840	Eh
Virial Ratio	2.00221418
Dispersion correction	-0.027419492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.46977	47.57373	0.10395
y	-7.13014	9.94847	2.81833
z	1.78132	-1.62205	0.15927
μ [Debye]			7.17992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40114693	Eh
Final Single Point Energy	-4548.42856642
CPCM Dielectric	-0.02727184	Eh
Nuclear Repulsion	3534.18940976	Eh
Dispersion correction	-0.027419492	Eh

Report data

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