amisulbrom_CONF72_water

Title:	amisulbrom_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423416
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_CONF72_water
Br	3.852863	1.520110	-0.690763
S	0.380851	-2.591359	0.538779
S	-3.707922	0.146228	-1.453249
F	-1.468780	1.476050	3.680063
O	-0.372543	-2.871316	1.734590
O	1.166660	-3.613919	-0.099791
O	-3.688222	0.663015	-2.796080
O	-4.779483	-0.678287	-0.967512
N	1.386577	-1.279393	0.877144
N	-2.276502	-0.866311	-1.444628
N	-1.860977	-1.396636	-0.298055
N	-3.361165	1.297999	-0.380054
N	-0.337689	-1.703071	-1.930026
C	0.844883	-0.129331	1.482713
C	2.450606	-0.884794	0.023538
C	1.580686	0.971829	1.033134
C	2.570752	0.457648	0.134202
C	-0.706482	-1.879766	-0.653660
C	-0.199062	0.011310	2.387939
C	3.297152	-1.831729	-0.741063
C	1.279833	2.251558	1.487454
C	-0.466680	1.297986	2.806222
C	0.238804	2.415695	2.379974
C	-1.354908	-1.042789	-2.411903
C	-2.126761	2.049294	-0.611165
C	-3.705751	1.071107	1.026150
H	-0.773981	-0.814000	2.777474
H	3.643828	-2.654421	-0.118870
H	2.784599	-2.249214	-1.606343
H	4.175509	-1.307718	-1.110155
H	1.845202	3.110285	1.151520
H	-0.025668	3.396347	2.751056
H	-1.469015	-0.696576	-3.425885
H	-2.199348	2.986412	-0.066266
H	-2.000629	2.292070	-1.662405
H	-1.245961	1.509222	-0.255315
H	-3.626164	2.032407	1.526548
H	-3.041717	0.357124	1.510571
H	-4.732966	0.735827	1.122920

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	1.858279
S2	O6	1.439061
S2	O5	1.440813
S2	N9	1.687374
S2	C18	1.763680
S3	O7	1.438976
S3	O8	1.436666
S3	N10	1.753360
S3	N12	1.612006
F4	C22	1.341458
N9	C15	1.420038
N9	C14	1.408115
N10	C24	1.347628
N10	N11	1.329863
N11	C18	1.301049
N12	C25	1.463424
N12	C26	1.465479
N13	C24	1.304957
N13	C18	1.340276
C14	C19	1.388897
C14	C16	1.398600
C15	C17	1.352343
C15	C20	1.482545
C16	C17	1.432722
C16	C21	1.390908
C19	C22	1.379172
C19	H27	1.078613
C20	H28	1.088178
C20	H30	1.087349
C20	H29	1.088905
C21	C23	1.381041
C21	H31	1.081622
C22	C23	1.388765
C23	H32	1.081354
C24	H33	1.077517
C25	H34	1.086450
C25	H35	1.086257
C25	H36	1.092756
C26	H37	1.086660
C26	H39	1.084872
C26	H38	1.088750

Solvation input


CPCM Dielectric	-0.03270752Eh
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	-4548.39940054	Eh
Nuclear Repulsion	3574.81234622	Eh
Electronic Energy	-8123.21174677	Eh
One Electron Energy	-13407.06486680	Eh
Two Electron Energy	5283.85312003	Eh
Potential Energy	-9086.76493411	Eh
Kinetic Energy	4538.36553357	Eh
Virial Ratio	2.00221090
Dispersion correction	-0.028774564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.71086	41.28211	0.57126
y	-7.27273	10.37519	3.10246
z	5.37411	-5.66158	-0.28748
μ [Debye]			8.05162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39940054	Eh
Final Single Point Energy	-4548.42817511
CPCM Dielectric	-0.03270752	Eh
Nuclear Repulsion	3574.81234622	Eh
Dispersion correction	-0.028774564	Eh

Report data

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