amisulbrom_CONF63_octanol

Title:	amisulbrom_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423463
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_CONF63_octanol
Br	2.832444	-1.237405	3.082161
S	1.272689	-0.520319	-2.205230
S	-3.928399	-0.159840	-1.153225
F	-0.363105	4.120301	0.154935
O	1.998563	-1.665067	-2.684235
O	1.197512	0.696393	-2.971114
O	-4.414810	0.033341	-2.490122
O	-4.561798	-1.059936	-0.227413
N	1.865731	-0.114111	-0.680097
N	-2.344028	-0.893319	-1.329631
N	-1.366631	-0.188119	-1.889209
N	-3.613511	1.255377	-0.462814
N	-0.619706	-2.193101	-1.196150
C	1.343178	0.983077	0.022075
C	2.403209	-1.041704	0.244200
C	1.582190	0.760600	1.383127
C	2.249786	-0.502308	1.476469
C	-0.365858	-1.014805	-1.783723
C	0.686618	2.123216	-0.427118
C	3.049672	-2.321129	-0.134968
C	1.172244	1.694630	2.329025
C	0.286835	3.013489	0.546590
C	0.511464	2.830581	1.905338
C	-1.891102	-2.093050	-0.913389
C	-3.027621	1.237717	0.875340
C	-3.268477	2.410258	-1.291476
H	0.501661	2.340907	-1.467525
H	3.821664	-2.181279	-0.889468
H	3.523876	-2.755812	0.741750
H	2.333241	-3.051731	-0.510206
H	1.357746	1.537896	3.383269
H	0.172515	3.573543	2.614794
H	-2.506413	-2.834413	-0.429978
H	-1.949302	1.065018	0.846517
H	-3.495917	0.485950	1.504499
H	-3.210954	2.208713	1.329613
H	-2.199281	2.462190	-1.492150
H	-3.576961	3.302402	-0.751177
H	-3.806052	2.390511	-2.233973

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	1.859598
S2	N9	1.686041
S2	O5	1.437632
S2	O6	1.439659
S2	C18	1.762674
S3	O8	1.438226
S3	O7	1.435691
S3	N10	1.754805
S3	N12	1.605821
F4	C22	1.341957
N9	C14	1.403541
N9	C15	1.415499
N10	N11	1.328811
N10	C24	1.348241
N11	C18	1.302338
N12	C25	1.460902
N12	C26	1.462696
N13	C24	1.306297
N13	C18	1.340918
C14	C19	1.390238
C14	C16	1.399673
C15	C20	1.482771
C15	C17	1.353874
C16	C21	1.391111
C16	C17	1.431549
C19	C22	1.378593
C19	H27	1.078909
C20	H29	1.087407
C20	H30	1.089888
C20	H28	1.088485
C21	H31	1.081853
C21	C23	1.380770
C22	C23	1.389284
C23	H32	1.081761
C24	H33	1.077921
C25	H35	1.086414
C25	H34	1.092441
C25	H36	1.087570
C26	H37	1.089104
C26	H38	1.087661
C26	H39	1.085208

Solvation input


CPCM Dielectric	-0.02681344Eh
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	-4548.40087885	Eh
Nuclear Repulsion	3546.67509772	Eh
Electronic Energy	-8095.07597658	Eh
One Electron Energy	-13351.02711504	Eh
Two Electron Energy	5255.95113846	Eh
Potential Energy	-9086.75226755	Eh
Kinetic Energy	4538.35138870	Eh
Virial Ratio	2.00221435
Dispersion correction	-0.027683423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.49949	33.76958	-0.72991
y	15.65949	-14.84238	0.81711
z	-26.26380	28.76525	2.50145
μ [Debye]			6.94133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40087885	Eh
Final Single Point Energy	-4548.42856228
CPCM Dielectric	-0.02681344	Eh
Nuclear Repulsion	3546.67509772	Eh
Dispersion correction	-0.027683423	Eh

Report data

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