amisulbrom_CONF50_octanol

Title:	amisulbrom_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423472
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_CONF50_octanol
Br	3.958030	1.534869	-0.456380
S	0.338991	-2.573707	0.447193
S	-3.659589	0.224921	-1.650937
F	-1.567485	1.426531	3.657115
O	-0.456555	-2.853325	1.613838
O	1.150636	-3.586904	-0.170011
O	-3.481783	0.948831	-2.880644
O	-4.744105	-0.694297	-1.452448
N	1.325445	-1.257123	0.822179
N	-2.197669	-0.745973	-1.601118
N	-1.836877	-1.303402	-0.450470
N	-3.506338	1.190720	-0.377792
N	-0.299512	-1.683775	-2.046583
C	0.804942	-0.135734	1.488685
C	2.433740	-0.854071	0.037618
C	1.604150	0.961797	1.147893
C	2.607443	0.470999	0.252111
C	-0.701157	-1.850050	-0.778003
C	-0.281790	-0.007241	2.345976
C	3.244719	-1.773695	-0.796510
C	1.329467	2.220831	1.672124
C	-0.522663	1.260146	2.832112
C	0.249982	2.371670	2.519552
C	-1.272551	-0.974783	-2.554424
C	-3.984566	0.751104	0.932836
C	-2.375021	2.114336	-0.363737
H	-0.909650	-0.830234	2.649332
H	2.702162	-2.125019	-1.674028
H	4.127605	-1.248523	-1.153147
H	3.584144	-2.641695	-0.234374
H	1.944302	3.075000	1.421314
H	0.004628	3.337405	2.940612
H	-1.351848	-0.619243	-3.568910
H	-4.893826	0.165934	0.840958
H	-4.220990	1.644007	1.506957
H	-3.235380	0.167150	1.465519
H	-1.461028	1.631413	-0.010030
H	-2.619675	2.930798	0.311460
H	-2.198550	2.542072	-1.346790

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	1.859533
S2	O6	1.437455
S2	O5	1.439493
S2	N9	1.687335
S2	C18	1.762581
S3	N12	1.605351
S3	O7	1.437999
S3	O8	1.435456
S3	N10	1.755656
F4	C22	1.341628
N9	C15	1.416441
N9	C14	1.404517
N10	C24	1.347958
N10	N11	1.328491
N11	C18	1.302291
N12	C26	1.460528
N12	C25	1.462775
N13	C18	1.340993
N13	C24	1.306666
C14	C19	1.390124
C14	C16	1.399802
C15	C17	1.353510
C15	C20	1.482958
C16	C17	1.431749
C16	C21	1.391199
C19	C22	1.378629
C19	H27	1.078680
C20	H30	1.088407
C20	H29	1.087420
C20	H28	1.089878
C21	C23	1.380643
C21	H31	1.081911
C22	C23	1.389302
C23	H32	1.081727
C24	H33	1.077905
C25	H35	1.087560
C25	H36	1.089051
C25	H34	1.085182
C26	H37	1.092569
C26	H39	1.086505
C26	H38	1.087362

Solvation input


CPCM Dielectric	-0.02674592Eh
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	-4548.40052452	Eh
Nuclear Repulsion	3558.05301579	Eh
Electronic Energy	-8106.45354030	Eh
One Electron Energy	-13373.71246862	Eh
Two Electron Energy	5267.25892831	Eh
Potential Energy	-9086.75643092	Eh
Kinetic Energy	4538.35590640	Eh
Virial Ratio	2.00221327
Dispersion correction	-0.027994894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.33848	43.55116	0.21268
y	-8.02020	10.72540	2.70520
z	3.75313	-3.78115	-0.02803
μ [Debye]			6.89766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40052452	Eh
Final Single Point Energy	-4548.42851941
CPCM Dielectric	-0.02674592	Eh
Nuclear Repulsion	3558.05301579	Eh
Dispersion correction	-0.027994894	Eh

Report data

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