amisulbrom_CONF87_water

Title:	amisulbrom_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423407
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_CONF87_water
Br	3.519658	1.929421	-0.707982
S	0.598382	-2.643886	0.536523
S	-2.760159	0.501018	-2.116848
F	-1.306731	1.030221	4.117382
O	0.116526	-3.071567	1.827843
O	1.420206	-3.530886	-0.246766
O	-1.762505	1.062081	-2.983183
O	-4.033717	0.046231	-2.607708
N	1.396552	-1.188295	0.744862
N	-2.060979	-0.980437	-1.498030
N	-0.892000	-0.926847	-0.868425
N	-2.948769	1.426066	-0.809758
N	-1.794534	-2.984618	-0.715749
C	0.879731	-0.168124	1.559661
C	2.320038	-0.628041	-0.172206
C	1.526299	1.018229	1.196515
C	2.412852	0.688301	0.123406
C	-0.793648	-2.144262	-0.427819
C	-0.095976	-0.194210	2.548740
C	3.041924	-1.400332	-1.210524
C	1.221465	2.211346	1.844157
C	-0.371893	1.012806	3.155894
C	0.259856	2.207982	2.834413
C	-2.598581	-2.210083	-1.392691
C	-3.832125	0.907210	0.235503
C	-1.790052	2.161401	-0.294081
H	-0.621395	-1.083801	2.859773
H	2.372382	-1.791448	-1.976336
H	3.752075	-0.746655	-1.710275
H	3.602115	-2.232159	-0.788129
H	1.718337	3.133692	1.575205
H	-0.005568	3.118133	3.354461
H	-3.546101	-2.492599	-1.820610
H	-3.314566	0.200484	0.888489
H	-4.714733	0.433902	-0.183285
H	-4.163589	1.750780	0.835372
H	-1.208027	2.595486	-1.099702
H	-1.150772	1.527921	0.319076
H	-2.174587	2.974436	0.316208

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	1.859195
S2	O6	1.440731
S2	N9	1.673089
S2	O5	1.443123
S2	C18	1.765595
S3	O7	1.435493
S3	N12	1.612381
S3	O8	1.438654
S3	N10	1.751142
F4	C22	1.341150
N9	C15	1.416942
N9	C14	1.404190
N10	N11	1.328829
N10	C24	1.346158
N11	C18	1.298424
N12	C25	1.463591
N12	C26	1.466037
N13	C18	1.338236
N13	C24	1.305621
C14	C19	1.389591
C14	C16	1.399056
C15	C20	1.481775
C15	C17	1.352315
C16	C17	1.430521
C16	C21	1.391363
C19	H27	1.078971
C19	C22	1.379005
C20	H30	1.088195
C20	H28	1.089829
C20	H29	1.086903
C21	H31	1.081637
C21	C23	1.380330
C22	C23	1.389569
C23	H32	1.081330
C24	H33	1.077369
C25	H36	1.086886
C25	H35	1.085542
C25	H34	1.092575
C26	H37	1.084531
C26	H39	1.086897
C26	H38	1.089008

Solvation input


CPCM Dielectric	-0.03382894Eh
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	-4548.40027743	Eh
Nuclear Repulsion	3585.24132843	Eh
Electronic Energy	-8133.64160587	Eh
One Electron Energy	-13428.00735685	Eh
Two Electron Energy	5294.36575099	Eh
Potential Energy	-9086.79293794	Eh
Kinetic Energy	4538.39266051	Eh
Virial Ratio	2.00220510
Dispersion correction	-0.028016550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.57882	39.28106	-1.29776
y	-11.98686	14.20982	2.22296
z	5.20194	-4.73421	0.46773
μ [Debye]			6.64985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40027743	Eh
Final Single Point Energy	-4548.42829398
CPCM Dielectric	-0.03382894	Eh
Nuclear Repulsion	3585.24132843	Eh
Dispersion correction	-0.028016550	Eh

Report data

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