amisulbrom_CONF37_octanol

Title:	amisulbrom_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423478
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_CONF37_octanol
Br	3.748216	-0.473358	2.792768
S	0.930392	-0.987915	-2.006732
S	-4.272422	-0.563114	-0.927681
F	-0.389015	4.037539	-0.374846
O	1.537284	-2.256153	-2.310412
O	0.763285	0.027187	-3.014813
O	-4.760011	-1.110338	-2.162957
O	-4.807148	-0.956541	0.348659
N	1.770250	-0.295235	-0.725853
N	-2.611421	-1.111218	-0.798698
N	-1.708631	-0.649642	-1.657760
N	-4.144393	1.030520	-1.039451
N	-0.777444	-2.093316	-0.206404
C	1.396657	0.947720	-0.200972
C	2.578166	-0.976958	0.211932
C	2.000075	1.066026	1.056508
C	2.730887	-0.145321	1.270496
C	-0.638173	-1.271649	-1.256011
C	0.576991	1.945182	-0.717151
C	3.154571	-2.326643	0.002598
C	1.805985	2.212384	1.820692
C	0.402114	3.054761	0.081942
C	0.994859	3.215113	1.328752
C	-2.048156	-1.973645	0.070782
C	-3.603997	1.761854	0.103205
C	-3.943328	1.665374	-2.341723
H	0.107817	1.899997	-1.688325
H	2.390303	-3.103061	-0.015989
H	3.728232	-2.390118	-0.920360
H	3.829251	-2.558006	0.823326
H	2.273562	2.321604	2.790134
H	0.818068	4.116393	1.900207
H	-2.588190	-2.472412	0.859112
H	-3.876138	1.292944	1.044815
H	-4.031573	2.762045	0.092879
H	-2.516240	1.843924	0.046173
H	-2.884732	1.768375	-2.580584
H	-4.394898	2.654122	-2.294138
H	-4.436987	1.109951	-3.132349

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	1.860075
S2	N9	1.681017
S2	O5	1.438390
S2	O6	1.440342
S2	C18	1.761954
S3	N12	1.602671
S3	N10	1.753847
S3	O7	1.436351
S3	O8	1.438666
F4	C22	1.341787
N9	C15	1.413123
N9	C14	1.400003
N10	C24	1.347977
N10	N11	1.328936
N11	C18	1.301605
N12	C26	1.462662
N12	C25	1.460322
N13	C24	1.306087
N13	C18	1.340227
C14	C16	1.399773
C14	C19	1.390404
C15	C17	1.354807
C15	C20	1.482469
C16	C17	1.430817
C16	C21	1.391325
C19	H27	1.079511
C19	C22	1.378513
C20	H28	1.089622
C20	H30	1.087344
C20	H29	1.088562
C21	H31	1.081839
C21	C23	1.380361
C22	C23	1.389818
C23	H32	1.081722
C24	H33	1.077900
C25	H36	1.092339
C25	H35	1.087800
C25	H34	1.086539
C26	H37	1.090087
C26	H38	1.088027
C26	H39	1.085027

Solvation input


CPCM Dielectric	-0.02716147Eh
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	-4548.40195541	Eh
Nuclear Repulsion	3482.62878064	Eh
Electronic Energy	-8031.03073605	Eh
One Electron Energy	-13223.32965654	Eh
Two Electron Energy	5192.29892049	Eh
Potential Energy	-9086.74804725	Eh
Kinetic Energy	4538.34609184	Eh
Virial Ratio	2.00221576
Dispersion correction	-0.025498194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.43384	44.62898	-0.80485
y	9.30874	-7.72429	1.58445
z	-28.33990	30.05638	1.71648
μ [Debye]			6.28013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40195541	Eh
Final Single Point Energy	-4548.4274536
CPCM Dielectric	-0.02716147	Eh
Nuclear Repulsion	3482.62878064	Eh
Dispersion correction	-0.025498194	Eh

Report data

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