amisulbrom_CONF27_octanol

Title:	amisulbrom_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423482
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_CONF27_octanol
Br	3.918803	-0.198756	2.667125
S	0.801436	-1.263909	-1.840490
S	-4.347222	-0.599076	-0.614237
F	-0.403380	3.923243	-0.774555
O	1.341010	-2.590106	-1.983435
O	0.604126	-0.406329	-2.981328
O	-4.901149	-1.495149	-1.589797
O	-4.788209	-0.593528	0.754383
N	1.748004	-0.425242	-0.732858
N	-2.668094	-1.079685	-0.443467
N	-1.813565	-0.820381	-1.427215
N	-4.265802	0.884150	-1.209354
N	-0.806024	-1.940644	0.242448
C	1.400939	0.871773	-0.336162
C	2.609315	-0.995047	0.232009
C	2.068268	1.132697	0.865848
C	2.815009	-0.047520	1.177963
C	-0.723141	-1.357229	-0.960931
C	0.553398	1.804381	-0.923096
C	3.193500	-2.354282	0.137132
C	1.909562	2.359976	1.501266
C	0.415748	2.999024	-0.249318
C	1.069792	3.300510	0.939044
C	-2.059644	-1.749831	0.554979
C	-3.682950	1.937916	-0.385834
C	-4.183428	1.100388	-2.652934
H	0.036687	1.649288	-1.858529
H	2.451024	-3.136416	0.293268
H	3.674523	-2.526544	-0.823990
H	3.952319	-2.471974	0.907212
H	2.425196	2.580025	2.426509
H	0.918211	4.261998	1.410789
H	-2.556214	-2.065281	1.458093
H	-4.201777	2.868020	-0.607609
H	-2.621813	2.067232	-0.604862
H	-3.803311	1.734557	0.674114
H	-4.719302	0.331530	-3.199547
H	-3.148946	1.133732	-2.994487
H	-4.660255	2.054807	-2.866162

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	1.859795
S2	N9	1.681131
S2	O5	1.438879
S2	O6	1.440794
S2	C18	1.762574
S3	N10	1.754884
S3	O7	1.435792
S3	O8	1.437922
S3	N12	1.600235
F4	C22	1.342023
N9	C15	1.413330
N9	C14	1.400025
N10	C24	1.347665
N10	N11	1.328615
N11	C18	1.301788
N12	C26	1.462008
N12	C25	1.458878
N13	C24	1.306005
N13	C18	1.339912
C14	C16	1.399370
C14	C19	1.390171
C15	C20	1.482496
C15	C17	1.354602
C16	C21	1.391099
C16	C17	1.431066
C19	H27	1.079851
C19	C22	1.378440
C20	H30	1.087511
C20	H28	1.089671
C20	H29	1.088491
C21	C23	1.380548
C21	H31	1.081839
C22	C23	1.389558
C23	H32	1.081656
C24	H33	1.077824
C25	H35	1.091196
C25	H34	1.087869
C25	H36	1.085970
C26	H37	1.084937
C26	H38	1.089919
C26	H39	1.088001

Solvation input


CPCM Dielectric	-0.02693461Eh
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	-4548.40136237	Eh
Nuclear Repulsion	3479.07743818	Eh
Electronic Energy	-8027.47880055	Eh
One Electron Energy	-13216.36002194	Eh
Two Electron Energy	5188.88122139	Eh
Potential Energy	-9086.76223551	Eh
Kinetic Energy	4538.36087313	Eh
Virial Ratio	2.00221236
Dispersion correction	-0.025355868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.61031	46.85155	-0.75876
y	6.18384	-4.35469	1.82915
z	-29.37834	30.51058	1.13225
μ [Debye]			5.79814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40136237	Eh
Final Single Point Energy	-4548.42671824
CPCM Dielectric	-0.02693461	Eh
Nuclear Repulsion	3479.07743818	Eh
Dispersion correction	-0.025355868	Eh

Report data

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