amisulbrom_CONF78_octanol

Title:	amisulbrom_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423453
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_CONF78_octanol
Br	3.133300	2.032479	-0.795841
S	0.575923	-2.693028	0.660234
S	-2.896132	0.295327	-2.055098
F	-1.270949	0.874413	4.371245
O	0.189438	-3.140468	1.975084
O	1.390941	-3.533246	-0.177795
O	-2.291821	0.305976	-3.358140
O	-4.310917	0.108883	-1.875358
N	1.318366	-1.198188	0.822246
N	-2.243064	-1.116320	-1.238413
N	-1.007845	-1.062521	-0.754515
N	-2.344202	1.519022	-1.179066
N	-1.956182	-3.049103	-0.306855
C	0.793744	-0.204476	1.662552
C	2.146772	-0.593490	-0.153289
C	1.327676	1.018804	1.242133
C	2.167091	0.732170	0.118899
C	-0.895677	-2.237332	-0.207698
C	-0.096720	-0.285101	2.726504
C	2.862330	-1.333899	-1.219708
C	0.974403	2.198723	1.889031
C	-0.417828	0.908892	3.337026
C	0.089768	2.142387	2.947013
C	-2.807618	-2.308557	-0.967394
C	-2.759097	1.609394	0.218556
C	-1.040684	2.107300	-1.486839
H	-0.523967	-1.207055	3.089901
H	2.183334	-1.768527	-1.953328
H	3.514027	-0.647590	-1.754900
H	3.484953	-2.131116	-0.817594
H	1.380233	3.150545	1.572886
H	-0.206524	3.040617	3.471779
H	-3.807700	-2.581629	-1.262618
H	-3.772045	1.241685	0.357547
H	-2.745317	2.658349	0.505610
H	-2.082597	1.054214	0.871326
H	-1.055763	3.131093	-1.119672
H	-0.867493	2.140893	-2.557555
H	-0.231733	1.562965	-1.002468

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	1.860407
S2	O6	1.439623
S2	N9	1.676907
S2	O5	1.441667
S2	C18	1.768211
S3	O7	1.436393
S3	N10	1.756764
S3	O8	1.438292
S3	N12	1.602962
F4	C22	1.341124
N9	C15	1.415480
N9	C14	1.403141
N10	C24	1.346700
N10	N11	1.327711
N11	C18	1.300681
N12	C25	1.460703
N12	C26	1.462858
N13	C24	1.307541
N13	C18	1.339207
C14	C19	1.389756
C14	C16	1.399375
C15	C20	1.482389
C15	C17	1.353467
C16	C17	1.431234
C16	C21	1.391218
C19	C22	1.378937
C19	H27	1.079165
C20	H30	1.088536
C20	H28	1.090016
C20	H29	1.087272
C21	H31	1.081948
C21	C23	1.380246
C22	C23	1.389703
C23	H32	1.081659
C24	H33	1.077910
C25	H36	1.091781
C25	H35	1.087610
C25	H34	1.086551
C26	H38	1.085153
C26	H37	1.087746
C26	H39	1.088723

Solvation input


CPCM Dielectric	-0.02789059Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4548.39947750	Eh
Nuclear Repulsion	3609.59250518	Eh
Electronic Energy	-8157.99198268	Eh
One Electron Energy	-13476.23346194	Eh
Two Electron Energy	5318.24147926	Eh
Potential Energy	-9086.75209994	Eh
Kinetic Energy	4538.35262244	Eh
Virial Ratio	2.00221377
Dispersion correction	-0.029050103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.42728	32.10421	-0.32307
y	-10.63230	13.26923	2.63693
z	2.73774	-2.82880	-0.09106
μ [Debye]			6.75664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.3994775	Eh
Final Single Point Energy	-4548.4285276
CPCM Dielectric	-0.02789059	Eh
Nuclear Repulsion	3609.59250518	Eh
Dispersion correction	-0.029050103	Eh

Report data

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