amisulbrom_CONF68_water

Title:	amisulbrom_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423419
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_CONF68_water
Br	2.406804	-1.550917	3.133124
S	1.469957	-0.429796	-2.191534
S	-3.759420	0.155422	-1.460666
F	-0.130497	4.171482	0.262158
O	2.161166	-1.597496	-2.670922
O	1.508647	0.810544	-2.924293
O	-4.031175	0.777047	-2.725353
O	-4.581340	-0.895583	-0.924111
N	1.999505	-0.103270	-0.623169
N	-2.220759	-0.660355	-1.650249
N	-1.167394	0.015888	-2.099178
N	-3.460302	1.281002	-0.342103
N	-0.560761	-2.017186	-1.337829
C	1.404112	0.950390	0.095868
C	2.384390	-1.117848	0.291833
C	1.434479	0.607910	1.451157
C	2.058780	-0.679252	1.529253
C	-0.216126	-0.846466	-1.889953
C	0.878725	2.159715	-0.340619
C	3.100399	-2.357381	-0.093929
C	0.926543	1.480178	2.407915
C	0.384444	2.992397	0.641748
C	0.387791	2.683251	1.995806
C	-1.847530	-1.867982	-1.182806
C	-2.901772	0.799725	0.922000
C	-2.953989	2.581029	-0.791309
H	0.862935	2.473187	-1.372939
H	3.519668	-2.819835	0.796463
H	2.446609	-3.092491	-0.561225
H	3.924731	-2.152226	-0.773710
H	0.948715	1.229802	3.459871
H	-0.017766	3.384662	2.712098
H	-2.528721	-2.590231	-0.763939
H	-3.379751	-0.121241	1.243395
H	-3.097356	1.550217	1.683105
H	-1.821111	0.644301	0.859194
H	-1.925213	2.531361	-1.144628
H	-3.007629	3.249552	0.063432
H	-3.586121	2.994414	-1.570106

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	1.858312
S2	N9	1.687249
S2	O5	1.439134
S2	O6	1.441137
S2	C18	1.762793
S3	N10	1.751831
S3	O8	1.438073
S3	N12	1.614802
S3	O7	1.435166
F4	C22	1.341452
N9	C14	1.407731
N9	C15	1.419413
N10	N11	1.329819
N10	C24	1.347652
N11	C18	1.300900
N12	C25	1.463400
N12	C26	1.465677
N13	C24	1.304633
N13	C18	1.339477
C14	C19	1.388891
C14	C16	1.398221
C15	C20	1.482539
C15	C17	1.352626
C16	C21	1.390768
C16	C17	1.432703
C19	C22	1.379390
C19	H27	1.078980
C20	H28	1.087404
C20	H29	1.089125
C20	H30	1.087986
C21	H31	1.081569
C21	C23	1.381113
C22	C23	1.388904
C23	H32	1.081447
C24	H33	1.077550
C25	H36	1.093586
C25	H35	1.086633
C25	H34	1.086249
C26	H37	1.088890
C26	H39	1.084898
C26	H38	1.086454

Solvation input


CPCM Dielectric	-0.03329758Eh
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	-4548.39987779	Eh
Nuclear Repulsion	3569.48763039	Eh
Electronic Energy	-8117.88750818	Eh
One Electron Energy	-13396.45226195	Eh
Two Electron Energy	5278.56475377	Eh
Potential Energy	-9086.77874172	Eh
Kinetic Energy	4538.37886393	Eh
Virial Ratio	2.00220806
Dispersion correction	-0.028613475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.51240	28.69269	-0.81971
y	17.32137	-16.90013	0.42123
z	-24.92711	28.10390	3.17678
μ [Debye]			8.40767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39987779	Eh
Final Single Point Energy	-4548.42849127
CPCM Dielectric	-0.03329758	Eh
Nuclear Repulsion	3569.48763039	Eh
Dispersion correction	-0.028613475	Eh

Report data

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