amisulbrom_CONF76_water

Title:	amisulbrom_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423414
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_CONF76_water
Br	2.307949	-1.558150	3.126263
S	1.455693	-0.404564	-2.199997
S	-3.761179	0.077911	-1.352017
F	-0.107660	4.218496	0.260594
O	2.180513	-1.546960	-2.690342
O	1.463574	0.844898	-2.918062
O	-4.138514	0.619132	-2.627500
O	-4.518479	-0.961471	-0.707218
N	1.974322	-0.080519	-0.626742
N	-2.217839	-0.714806	-1.602625
N	-1.179560	-0.001648	-2.027264
N	-3.413981	1.266814	-0.321404
N	-0.546309	-2.083684	-1.443160
C	1.385238	0.977968	0.091524
C	2.331082	-1.106500	0.288050
C	1.396754	0.628197	1.445454
C	1.997528	-0.670050	1.523752
C	-0.218932	-0.871516	-1.909290
C	0.881454	2.197365	-0.342459
C	3.028770	-2.357004	-0.096193
C	0.894715	1.503440	2.402505
C	0.389277	3.031572	0.639515
C	0.379088	2.717154	1.992277
C	-1.830276	-1.954598	-1.246613
C	-2.789706	0.869038	0.941124
C	-2.970226	2.556692	-0.858232
H	0.878036	2.516200	-1.372945
H	3.874579	-2.161573	-0.752099
H	3.413938	-2.840393	0.798437
H	2.371013	-3.070956	-0.589929
H	0.902756	1.246397	3.453059
H	-0.022814	3.420338	2.708782
H	-2.498301	-2.711438	-0.870077
H	-2.939898	1.674544	1.654671
H	-1.715858	0.698177	0.830818
H	-3.255791	-0.022192	1.351186
H	-3.061177	3.279776	-0.052213
H	-3.615788	2.882171	-1.666946
H	-1.938338	2.531601	-1.204078

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	1.858258
S2	N9	1.687931
S2	O5	1.439052
S2	O6	1.441123
S2	C18	1.762647
S3	O7	1.436022
S3	O8	1.438605
S3	N10	1.753027
S3	N12	1.611273
F4	C22	1.341386
N9	C14	1.408304
N9	C15	1.420126
N10	N11	1.329261
N10	C24	1.346861
N11	C18	1.301305
N12	C26	1.465909
N12	C25	1.463531
N13	C18	1.339330
N13	C24	1.305322
C14	C19	1.388909
C14	C16	1.398427
C15	C20	1.482623
C15	C17	1.352297
C16	C21	1.390698
C16	C17	1.432657
C19	C22	1.379280
C19	H27	1.078688
C20	H29	1.087374
C20	H30	1.089104
C20	H28	1.088025
C21	H31	1.081573
C21	C23	1.381036
C22	C23	1.388858
C23	H32	1.081375
C24	H33	1.077424
C25	H35	1.092937
C25	H34	1.086530
C25	H36	1.086129
C26	H37	1.086641
C26	H39	1.088592
C26	H38	1.084760

Solvation input


CPCM Dielectric	-0.03273561Eh
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	-4548.39979415	Eh
Nuclear Repulsion	3575.08649760	Eh
Electronic Energy	-8123.48629175	Eh
One Electron Energy	-13407.62837783	Eh
Two Electron Energy	5284.14208609	Eh
Potential Energy	-9086.77541686	Eh
Kinetic Energy	4538.37562271	Eh
Virial Ratio	2.00220876
Dispersion correction	-0.028739785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.51999	27.75602	-0.76397
y	17.51049	-17.02713	0.48336
z	-25.20544	28.22834	3.02290
μ [Debye]			8.01986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.39979415	Eh
Final Single Point Energy	-4548.42853393
CPCM Dielectric	-0.03273561	Eh
Nuclear Repulsion	3575.0864976	Eh
Dispersion correction	-0.028739785	Eh

Report data

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