amisulbrom_CONF89_water

Title:	amisulbrom_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423405
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_CONF89_water
Br	0.851591	-1.301877	3.169713
S	1.775141	-0.529925	-2.138414
S	-3.430806	0.202211	-1.492541
F	1.213160	4.642139	-0.280273
O	2.506677	-1.730774	-2.445648
O	1.957994	0.671405	-2.912801
O	-3.604842	1.155833	-2.551276
O	-4.350526	-0.882000	-1.276287
N	2.061685	-0.134352	-0.517844
N	-1.946815	-0.652375	-1.866936
N	-0.821476	0.038792	-2.014382
N	-3.099943	0.958023	-0.106382
N	-0.411654	-2.175185	-2.001649
C	1.612885	1.103641	-0.013351
C	1.846038	-1.127928	0.479522
C	1.136555	0.889782	1.283602
C	1.292543	-0.511607	1.547067
C	0.053220	-0.922471	-2.087749
C	1.656688	2.373596	-0.572052
C	2.274341	-2.540589	0.334533
C	0.669655	1.952197	2.049313
C	1.183713	3.398810	0.220439
C	0.689827	3.221983	1.507053
C	-1.693843	-1.974530	-1.849811
C	-2.379304	2.233368	-0.158441
C	-2.736313	0.105971	1.026012
H	2.051383	2.586038	-1.552863
H	3.290840	-2.610278	-0.046542
H	2.255386	-3.023447	1.308556
H	1.624241	-3.118641	-0.321029
H	0.302543	1.797994	3.054851
H	0.334360	4.072484	2.072386
H	-2.450567	-2.733759	-1.740672
H	-2.759522	2.866582	-0.952574
H	-1.307245	2.090977	-0.287476
H	-2.559958	2.740526	0.785557
H	-2.880716	0.684760	1.934190
H	-1.690605	-0.209325	0.978903
H	-3.376260	-0.768589	1.089917

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	1.857941
S2	N9	1.692582
S2	O5	1.439297
S2	O6	1.440939
S2	C18	1.766825
S3	O7	1.435480
S3	N12	1.613121
S3	O8	1.438111
S3	N10	1.752917
F4	C22	1.340689
N9	C14	1.410164
N9	C15	1.424232
N10	C24	1.346247
N10	N11	1.328849
N11	C18	1.301731
N12	C26	1.463057
N12	C25	1.465788
N13	C24	1.306647
N13	C18	1.338960
C14	C16	1.398111
C14	C19	1.388111
C15	C20	1.483265
C15	C17	1.351244
C16	C21	1.390336
C16	C17	1.434447
C19	H27	1.078381
C19	C22	1.379424
C20	H29	1.087305
C20	H30	1.089282
C20	H28	1.087817
C21	C23	1.380873
C21	H31	1.081507
C22	C23	1.389448
C23	H32	1.081346
C24	H33	1.077484
C25	H36	1.086728
C25	H34	1.084515
C25	H35	1.089144
C26	H37	1.086571
C26	H39	1.085574
C26	H38	1.093223

Solvation input


CPCM Dielectric	-0.03363515Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.39765027	Eh
Nuclear Repulsion	3625.48648661	Eh
Electronic Energy	-8173.88413688	Eh
One Electron Energy	-13508.16011063	Eh
Two Electron Energy	5334.27597375	Eh
Potential Energy	-9086.77380627	Eh
Kinetic Energy	4538.37615599	Eh
Virial Ratio	2.00220817
Dispersion correction	-0.029758335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.70847	14.52319	-1.18528
y	11.72110	-11.80411	-0.08301
z	-23.06801	26.37762	3.30961
μ [Debye]			8.93805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39765027	Eh
Final Single Point Energy	-4548.42740861
CPCM Dielectric	-0.03363515	Eh
Nuclear Repulsion	3625.48648661	Eh
Dispersion correction	-0.029758335	Eh

Report data

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