amisulbrom_CONF40_water

Title:	amisulbrom_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423434
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_CONF40_water
Br	4.566009	1.168908	-0.005647
S	0.287773	-2.390668	0.191815
S	-4.034994	0.052188	-1.730878
F	-1.490365	1.736055	3.233462
O	-0.495426	-2.777852	1.339211
O	0.985153	-3.379659	-0.588640
O	-3.932282	1.099702	-2.712276
O	-4.805835	-1.135666	-1.974895
N	1.393424	-1.231994	0.699066
N	-2.370740	-0.482584	-1.608981
N	-2.006282	-1.277790	-0.609253
N	-4.374526	0.649117	-0.278995
N	-0.260740	-0.821620	-1.958830
C	0.945869	-0.074379	1.352004
C	2.653841	-0.974480	0.108449
C	1.936227	0.901302	1.199207
C	2.982969	0.298182	0.431296
C	-0.742916	-1.436122	-0.872338
C	-0.233730	0.178299	2.041462
C	3.447744	-1.977210	-0.640362
C	1.765685	2.164695	1.755351
C	-0.364326	1.447974	2.563531
C	0.599253	2.441214	2.440545
C	-1.322978	-0.212594	-2.409694
C	-4.823298	-0.247237	0.788899
C	-3.586460	1.792305	0.179599
H	-1.010734	-0.553787	2.203787
H	3.526701	-2.918496	-0.100478
H	3.034342	-2.182209	-1.626901
H	4.456084	-1.597993	-0.786460
H	2.526539	2.926587	1.653078
H	0.431647	3.414749	2.880445
H	-1.378432	0.411374	-3.286296
H	-5.421896	0.346970	1.474313
H	-3.985082	-0.679640	1.333689
H	-5.451514	-1.041112	0.401103
H	-4.182601	2.335631	0.908222
H	-3.356661	2.472621	-0.634493
H	-2.657412	1.472662	0.653999

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	1.858790
S2	O5	1.442161
S2	O6	1.439983
S2	N9	1.679968
S2	C18	1.762356
S3	O7	1.439089
S3	N12	1.606104
S3	N10	1.752307
S3	O8	1.436919
F4	C22	1.341552
N9	C14	1.402393
N9	C15	1.415554
N10	N11	1.328397
N10	C24	1.346046
N11	C18	1.300145
N12	C26	1.462271
N12	C25	1.464665
N13	C24	1.304814
N13	C18	1.338122
C14	C16	1.398610
C14	C19	1.389479
C15	C20	1.482048
C15	C17	1.353597
C16	C21	1.390878
C16	C17	1.431471
C19	C22	1.379016
C19	H27	1.079831
C20	H30	1.087152
C20	H29	1.089121
C20	H28	1.087993
C21	C23	1.380767
C21	H31	1.081590
C22	C23	1.389293
C23	H32	1.081376
C24	H33	1.077424
C25	H35	1.089208
C25	H36	1.084103
C25	H34	1.086827
C26	H39	1.091035
C26	H37	1.086958
C26	H38	1.085534

Solvation input


CPCM Dielectric	-0.03251087Eh
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	-4548.40039344	Eh
Nuclear Repulsion	3493.17560437	Eh
Electronic Energy	-8041.57599781	Eh
One Electron Energy	-13244.40094371	Eh
Two Electron Energy	5202.82494590	Eh
Potential Energy	-9086.78487596	Eh
Kinetic Energy	4538.38448252	Eh
Virial Ratio	2.00220693
Dispersion correction	-0.025917816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.72032	53.40945	-0.31087
y	-8.21325	10.81538	2.60213
z	1.74578	-1.09916	0.64662
μ [Debye]			6.86091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40039344	Eh
Final Single Point Energy	-4548.42631126
CPCM Dielectric	-0.03251087	Eh
Nuclear Repulsion	3493.17560437	Eh
Dispersion correction	-0.025917816	Eh

Report data

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