amisulbrom_CONF130_octanol

Title:	amisulbrom_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423485
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_CONF130_octanol
Br	3.605072	1.160988	-1.601787
S	0.086364	-1.993114	1.369162
S	-3.520042	0.404092	-1.723952
F	0.947439	2.296631	4.651850
O	0.066030	-2.159504	2.798465
O	0.225078	-3.119469	0.484651
O	-4.825518	0.772852	-1.245464
O	-2.607383	1.368801	-2.270585
N	1.304919	-0.894141	1.008580
N	-2.753317	-0.177089	-0.255476
N	-1.636317	-0.888736	-0.345439
N	-3.588257	-0.891659	-2.665270
N	-2.210082	-0.561766	1.804190
C	1.483989	0.280782	1.751945
C	1.949621	-0.760057	-0.242200
C	2.280633	1.138901	0.984196
C	2.550469	0.453795	-0.242366
C	-1.363263	-1.092904	0.911754
C	1.008988	0.650143	3.005341
C	1.971229	-1.803677	-1.295599
C	2.641838	2.388870	1.477045
C	1.382819	1.901006	3.446346
C	2.185637	2.773537	2.721354
C	-3.094569	0.015361	1.033972
C	-2.446160	-1.252322	-3.503438
C	-4.425714	-2.010138	-2.240917
H	0.393791	0.020855	3.629822
H	2.375092	-2.746479	-0.930224
H	0.982538	-1.994931	-1.711436
H	2.605307	-1.471378	-2.113772
H	3.265917	3.056436	0.897959
H	2.443782	3.739338	3.134382
H	-3.965823	0.564915	1.351515
H	-1.780593	-1.947627	-2.992298
H	-1.885191	-0.374842	-3.807917
H	-2.836180	-1.727824	-4.401099
H	-4.766111	-2.530523	-3.133775
H	-5.305160	-1.669126	-1.702289
H	-3.867272	-2.710644	-1.616918

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	1.860198
S2	N9	1.680071
S2	O6	1.438846
S2	C18	1.766640
S2	O5	1.439099
S3	N12	1.603029
S3	O8	1.436112
S3	O7	1.438472
S3	N10	1.755580
F4	C22	1.341385
N9	C15	1.413531
N9	C14	1.401821
N10	N11	1.327488
N10	C24	1.347652
N11	C18	1.302604
N12	C26	1.460276
N12	C25	1.461844
N13	C24	1.307145
N13	C18	1.340019
C14	C16	1.400160
C14	C19	1.390343
C15	C17	1.354421
C15	C20	1.482990
C16	C17	1.430607
C16	C21	1.391327
C19	C22	1.378003
C19	H27	1.079096
C20	H28	1.088797
C20	H29	1.089499
C20	H30	1.087145
C21	C23	1.379997
C21	H31	1.081878
C22	C23	1.389763
C23	H32	1.081667
C24	H33	1.077927
C25	H34	1.089813
C25	H36	1.088124
C25	H35	1.085064
C26	H38	1.086202
C26	H39	1.091760
C26	H37	1.088056

Solvation input


CPCM Dielectric	-0.02955889Eh
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	-4548.40140416	Eh
Nuclear Repulsion	3469.77705769	Eh
Electronic Energy	-8018.17846185	Eh
One Electron Energy	-13198.22965921	Eh
Two Electron Energy	5180.05119735	Eh
Potential Energy	-9086.74747932	Eh
Kinetic Energy	4538.34607516	Eh
Virial Ratio	2.00221564
Dispersion correction	-0.024140494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.06258	44.72309	-1.33949
y	-22.15568	21.40983	-0.74585
z	-2.08399	-0.34702	-2.43100
μ [Debye]			7.30531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40140416	Eh
Final Single Point Energy	-4548.42554465
CPCM Dielectric	-0.02955889	Eh
Nuclear Repulsion	3469.77705769	Eh
Dispersion correction	-0.024140494	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License