amisulbrom_CONF84_octanol

Title:	amisulbrom_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423449
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_CONF84_octanol
Br	1.217098	-1.455518	3.497007
S	1.866301	-0.636702	-1.978171
S	-3.380878	-0.347366	-1.120076
F	1.096133	4.442774	-0.052396
O	2.416408	-1.941990	-2.234452
O	2.421822	0.518014	-2.639540
O	-4.303129	-0.038253	-2.179503
O	-3.516847	-1.525855	-0.310612
N	1.884916	-0.342622	-0.330597
N	-1.880177	-0.551000	-2.003680
N	-0.733897	-0.517213	-1.333192
N	-3.103128	0.932329	-0.192891
N	-0.369134	-0.799054	-3.533056
C	1.594217	0.915174	0.216656
C	1.760827	-1.331019	0.674392
C	1.343642	0.722854	1.580429
C	1.458590	-0.682247	1.822853
C	0.127959	-0.666217	-2.295681
C	1.513412	2.172922	-0.369219
C	1.963259	-2.782567	0.450872
C	1.027579	1.805424	2.395864
C	1.185822	3.212353	0.474747
C	0.946038	3.063761	1.835509
C	-1.656222	-0.718689	-3.321850
C	-2.481195	0.763820	1.119929
C	-2.831493	2.207451	-0.850707
H	1.696521	2.366636	-1.414710
H	1.845817	-3.308560	1.395180
H	1.234569	-3.203408	-0.241810
H	2.959784	-3.005299	0.072815
H	0.839289	1.669730	3.452568
H	0.699214	3.926601	2.439294
H	-2.436975	-0.778033	-4.062804
H	-1.393067	0.769483	1.054644
H	-2.810783	-0.153672	1.596508
H	-2.805768	1.596616	1.740267
H	-1.766194	2.329952	-1.059693
H	-3.150452	3.003780	-0.181709
H	-3.392503	2.308006	-1.775543

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	1.859854
S2	N9	1.673717
S2	O5	1.439470
S2	O6	1.442006
S2	C18	1.767347
S3	O7	1.438222
S3	N10	1.753376
S3	O8	1.436160
S3	N12	1.604505
F4	C22	1.341588
N9	C14	1.402156
N9	C15	1.415037
N10	N11	1.328403
N10	C24	1.347534
N11	C18	1.300532
N12	C26	1.460289
N12	C25	1.462427
N13	C18	1.340091
N13	C24	1.306775
C14	C16	1.399876
C14	C19	1.389859
C15	C20	1.482542
C15	C17	1.353224
C16	C21	1.391685
C16	C17	1.430486
C19	H27	1.078937
C19	C22	1.378409
C20	H28	1.087280
C20	H29	1.089910
C20	H30	1.088852
C21	H31	1.081892
C21	C23	1.379876
C22	C23	1.389694
C23	H32	1.081652
C24	H33	1.078012
C25	H34	1.090099
C25	H36	1.087987
C25	H35	1.085149
C26	H38	1.087857
C26	H37	1.092494
C26	H39	1.086354

Solvation input


CPCM Dielectric	-0.02832270Eh
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	-4548.40049481	Eh
Nuclear Repulsion	3579.37779105	Eh
Electronic Energy	-8127.77828586	Eh
One Electron Energy	-13416.13134595	Eh
Two Electron Energy	5288.35306009	Eh
Potential Energy	-9086.75237187	Eh
Kinetic Energy	4538.35187706	Eh
Virial Ratio	2.00221416
Dispersion correction	-0.027763776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.40787	18.86185	-1.54602
y	16.50675	-15.17462	1.33213
z	-29.67666	31.20069	1.52403
μ [Debye]			6.47405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40049481	Eh
Final Single Point Energy	-4548.42825859
CPCM Dielectric	-0.0283227	Eh
Nuclear Repulsion	3579.37779105	Eh
Dispersion correction	-0.027763776	Eh

Report data

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