amisulbrom_CONF47_water

Title:	amisulbrom_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423430
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_CONF47_water
Br	4.402597	1.297261	-0.045791
S	0.322924	-2.488345	0.235928
S	-4.058484	-0.049654	-1.525858
F	-1.706085	1.616825	3.132291
O	-0.429855	-2.891153	1.398075
O	1.069583	-3.449702	-0.532834
O	-4.063696	0.765073	-2.711186
O	-4.914050	-1.192771	-1.377308
N	1.365171	-1.256857	0.712299
N	-2.428533	-0.692704	-1.538558
N	-2.014859	-1.444792	-0.524367
N	-4.114616	0.870330	-0.204758
N	-0.328741	-1.021991	-1.958774
C	0.853533	-0.110650	1.337271
C	2.608725	-0.943656	0.114534
C	1.787481	0.915287	1.160526
C	2.867730	0.352460	0.408463
C	-0.762343	-1.604467	-0.834750
C	-0.342995	0.094325	2.013021
C	3.453115	-1.915644	-0.619391
C	1.540074	2.182873	1.677299
C	-0.554252	1.370966	2.489930
C	0.351960	2.413747	2.342277
C	-1.413460	-0.435236	-2.385119
C	-3.222961	2.030372	-0.178441
C	-4.332759	0.233209	1.096295
H	-1.075737	-0.677436	2.195120
H	4.440218	-1.486615	-0.773402
H	3.581971	-2.843855	-0.066651
H	3.048186	-2.155259	-1.602006
H	2.255801	2.984714	1.556277
H	0.123115	3.390478	2.745918
H	-1.508780	0.160836	-3.277471
H	-3.268103	2.586013	-1.109619
H	-2.186766	1.750085	0.025598
H	-3.566643	2.689233	0.614535
H	-3.403428	-0.118704	1.541739
H	-5.025459	-0.597377	1.016286
H	-4.779359	0.977255	1.750766

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	1.858713
S2	O6	1.439688
S2	N9	1.682192
S2	O5	1.442053
S2	C18	1.762213
S3	N10	1.752260
S3	O8	1.435541
S3	N12	1.610847
S3	O7	1.438336
F4	C22	1.341564
N9	C15	1.414866
N9	C14	1.402196
N10	C24	1.346599
N10	N11	1.328663
N11	C18	1.300242
N12	C25	1.463366
N12	C26	1.465008
N13	C18	1.338177
N13	C24	1.304863
C14	C16	1.398587
C14	C19	1.389364
C15	C17	1.354029
C15	C20	1.482026
C16	C17	1.431541
C16	C21	1.391057
C19	C22	1.379088
C19	H27	1.079669
C20	H28	1.087271
C20	H30	1.089456
C20	H29	1.087980
C21	H31	1.081601
C21	C23	1.380983
C22	C23	1.389393
C23	H32	1.081342
C24	H33	1.077349
C25	H35	1.092654
C25	H34	1.085296
C25	H36	1.086750
C26	H39	1.086917
C26	H37	1.088999
C26	H38	1.084485

Solvation input


CPCM Dielectric	-0.03271104Eh
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	-4548.40068390	Eh
Nuclear Repulsion	3522.16403783	Eh
Electronic Energy	-8070.56472173	Eh
One Electron Energy	-13302.12477198	Eh
Two Electron Energy	5231.56005025	Eh
Potential Energy	-9086.78745290	Eh
Kinetic Energy	4538.38676901	Eh
Virial Ratio	2.00220649
Dispersion correction	-0.027229720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.94475	50.01285	0.06810
y	-7.15510	10.19113	3.03604
z	1.73033	-1.38834	0.34200
μ [Debye]			7.76773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.4006839	Eh
Final Single Point Energy	-4548.42791362
CPCM Dielectric	-0.03271104	Eh
Nuclear Repulsion	3522.16403783	Eh
Dispersion correction	-0.027229720	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License