amisulbrom_CONF129_octanol

Title:	amisulbrom_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423486
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_CONF129_octanol
Br	3.474779	1.199138	-1.644982
S	0.101634	-2.026315	1.392127
S	-3.447652	0.416358	-1.726682
F	1.049068	2.213110	4.721979
O	0.075197	-2.192652	2.821457
O	0.235719	-3.154734	0.509494
O	-4.745475	0.820935	-1.257170
O	-2.506709	1.354348	-2.270745
N	1.330228	-0.935916	1.034707
N	-2.705010	-0.179089	-0.252117
N	-1.602891	-0.914119	-0.333236
N	-3.545162	-0.879795	-2.664075
N	-2.174355	-0.557048	1.812074
C	1.507539	0.239695	1.779818
C	1.922855	-0.773917	-0.239521
C	2.250156	1.124359	0.988700
C	2.489776	0.455647	-0.253383
C	-1.336997	-1.113463	0.926363
C	1.079348	0.584837	3.056560
C	1.936540	-1.811502	-1.299046
C	2.600671	2.378570	1.477960
C	1.440633	1.840674	3.494305
C	2.188386	2.740425	2.744363
C	-3.045109	0.031377	1.034519
C	-2.406176	-1.279333	-3.488837
C	-4.422609	-1.969704	-2.246480
H	0.509722	-0.066909	3.700696
H	2.350194	-2.753724	-0.943865
H	0.943503	-2.005904	-1.703304
H	2.558116	-1.471200	-2.123530
H	3.182951	3.066896	0.879967
H	2.439578	3.708945	3.155289
H	-3.905354	0.601743	1.345071
H	-1.806395	-0.422970	-3.778969
H	-2.801371	-1.733800	-4.395021
H	-1.775873	-2.003105	-2.972589
H	-4.750708	-2.494238	-3.141366
H	-5.307616	-1.597265	-1.738848
H	-3.900996	-2.675359	-1.596887

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	1.859989
S2	N9	1.681119
S2	O6	1.438871
S2	C18	1.766322
S2	O5	1.439219
S3	O7	1.438217
S3	O8	1.435689
S3	N12	1.602569
S3	N10	1.755111
F4	C22	1.341348
N9	C15	1.414605
N9	C14	1.403100
N10	N11	1.327221
N10	C24	1.347366
N11	C18	1.302700
N12	C26	1.460206
N12	C25	1.461900
N13	C24	1.307306
N13	C18	1.339869
C14	C16	1.399992
C14	C19	1.390159
C15	C17	1.354038
C15	C20	1.483025
C16	C17	1.430861
C16	C21	1.391144
C19	C22	1.378142
C19	H27	1.078961
C20	H28	1.088598
C20	H29	1.089651
C20	H30	1.087169
C21	C23	1.380107
C21	H31	1.081868
C22	C23	1.389640
C23	H32	1.081660
C24	H33	1.077860
C25	H36	1.089789
C25	H35	1.088067
C25	H34	1.085021
C26	H38	1.086112
C26	H39	1.091788
C26	H37	1.087936

Solvation input


CPCM Dielectric	-0.02964354Eh
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	-4548.40138934	Eh
Nuclear Repulsion	3478.98478148	Eh
Electronic Energy	-8027.38617082	Eh
One Electron Energy	-13216.67608626	Eh
Two Electron Energy	5189.28991543	Eh
Potential Energy	-9086.75400495	Eh
Kinetic Energy	4538.35261561	Eh
Virial Ratio	2.00221419
Dispersion correction	-0.024284873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.87961	43.51049	-1.36912
y	-22.46974	21.76565	-0.70409
z	-1.67836	-0.76470	-2.44306
μ [Debye]			7.33994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40138934	Eh
Final Single Point Energy	-4548.42567422
CPCM Dielectric	-0.02964354	Eh
Nuclear Repulsion	3478.98478148	Eh
Dispersion correction	-0.024284873	Eh

Report data

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