amisulbrom_CONF58_water

Title:	amisulbrom_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423424
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_CONF58_water
Br	3.518177	-0.686569	2.860875
S	1.031553	-0.888728	-2.118223
S	-4.160398	-0.281433	-1.143279
F	-0.741694	3.830383	-0.132827
O	1.645459	-2.149370	-2.445012
O	0.921238	0.159493	-3.101886
O	-4.569993	-0.382981	-2.516113
O	-4.832453	-0.991838	-0.087907
N	1.816603	-0.242086	-0.777400
N	-2.556341	-0.985455	-1.085204
N	-1.599773	-0.498849	-1.868238
N	-3.934272	1.260621	-0.736828
N	-0.783026	-2.069248	-0.473092
C	1.292013	0.894122	-0.144395
C	2.604633	-0.966071	0.148990
C	1.768299	0.899788	1.170421
C	2.590638	-0.264204	1.306669
C	-0.574555	-1.183415	-1.454504
C	0.442847	1.884018	-0.622543
C	3.344261	-2.208755	-0.175361
C	1.400107	1.918665	2.042751
C	0.091082	2.863668	0.282343
C	0.544479	2.905854	1.594841
C	-2.059254	-1.915480	-0.247933
C	-3.421306	1.513363	0.610590
C	-3.472243	2.205272	-1.757368
H	0.080165	1.930569	-1.638537
H	4.051273	-2.423327	0.622255
H	2.684603	-3.070986	-0.264359
H	3.911586	-2.115104	-1.099033
H	1.764795	1.940377	3.060728
H	0.228963	3.705496	2.250818
H	-2.647788	-2.446206	0.481944
H	-2.349315	1.318066	0.686620
H	-3.947022	0.920676	1.352499
H	-3.601533	2.560621	0.837981
H	-2.386144	2.228323	-1.829957
H	-3.830737	3.191681	-1.474320
H	-3.887807	1.967872	-2.730395

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	1.858569
S2	N9	1.682931
S2	O5	1.439753
S2	O6	1.441711
S2	C18	1.762653
S3	N10	1.752717
S3	O7	1.436229
S3	O8	1.438799
S3	N12	1.610673
F4	C22	1.341797
N9	C14	1.402447
N9	C15	1.415395
N10	C24	1.346501
N10	N11	1.328514
N11	C18	1.300338
N12	C25	1.463744
N12	C26	1.465380
N13	C24	1.305028
N13	C18	1.338406
C14	C16	1.398435
C14	C19	1.389101
C15	C20	1.482065
C15	C17	1.353896
C16	C21	1.390912
C16	C17	1.431671
C19	H27	1.079791
C19	C22	1.379229
C20	H28	1.087243
C20	H29	1.089271
C20	H30	1.088025
C21	H31	1.081548
C21	C23	1.381038
C22	C23	1.389244
C23	H32	1.081334
C24	H33	1.077387
C25	H35	1.085396
C25	H34	1.092285
C25	H36	1.086710
C26	H37	1.088766
C26	H38	1.087031
C26	H39	1.084359

Solvation input


CPCM Dielectric	-0.03283808Eh
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	-4548.40067372	Eh
Nuclear Repulsion	3524.54102340	Eh
Electronic Energy	-8072.94169712	Eh
One Electron Energy	-13306.86654052	Eh
Two Electron Energy	5233.92484340	Eh
Potential Energy	-9086.78151593	Eh
Kinetic Energy	4538.38084221	Eh
Virial Ratio	2.00220780
Dispersion correction	-0.027323810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.35716	40.77771	-0.57945
y	11.88873	-10.37503	1.51370
z	-26.05976	28.63953	2.57976
μ [Debye]			7.74403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40067372	Eh
Final Single Point Energy	-4548.42799753
CPCM Dielectric	-0.03283808	Eh
Nuclear Repulsion	3524.5410234	Eh
Dispersion correction	-0.027323810	Eh

Report data

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