amisulbrom_CONF47_octanol

Title:	amisulbrom_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423474
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_octanol
Br	4.383332	1.295341	-0.298608
S	0.287694	-2.419322	0.407625
S	-3.966930	0.011605	-1.690295
F	-1.366059	1.782531	3.468381
O	-0.483862	-2.672021	1.597317
O	1.009393	-3.473285	-0.253641
O	-3.824663	0.943812	-2.776157
O	-4.838446	-1.126567	-1.770280
N	1.369038	-1.179798	0.762144
N	-2.344851	-0.648238	-1.577172
N	-1.980838	-1.289608	-0.471956
N	-4.169435	0.770847	-0.293899
N	-0.299970	-1.236812	-1.965332
C	0.945778	-0.019211	1.424736
C	2.560256	-0.902947	0.051417
C	1.890413	0.979100	1.159970
C	2.879667	0.387045	0.312126
C	-0.755256	-1.618207	-0.763838
C	-0.175688	0.224894	2.209472
C	3.299620	-1.894704	-0.765612
C	1.734118	2.252486	1.697919
C	-0.295004	1.504053	2.709944
C	0.626220	2.518128	2.477364
C	-1.334491	-0.618039	-2.468476
C	-3.328135	1.929866	-0.011798
C	-4.652268	0.043945	0.879552
H	-0.916888	-0.520859	2.452839
H	4.243680	-1.460610	-1.086128
H	3.529014	-2.798219	-0.203426
H	2.753719	-2.180381	-1.664319
H	2.460912	3.030962	1.507847
H	0.471478	3.499144	2.905991
H	-1.399356	-0.148982	-3.436801
H	-3.137042	2.512231	-0.908492
H	-2.376084	1.636209	0.435970
H	-3.863308	2.566649	0.689034
H	-3.828627	-0.348182	1.476092
H	-5.309126	-0.771790	0.596540
H	-5.228076	0.743255	1.482165

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	1.859840
S2	O5	1.440320
S2	O6	1.438388
S2	N9	1.682679
S2	C18	1.761209
S3	O7	1.438175
S3	N12	1.602304
S3	N10	1.754802
S3	O8	1.435748
F4	C22	1.341617
N9	C14	1.401834
N9	C15	1.414489
N10	C24	1.347651
N10	N11	1.328670
N11	C18	1.302008
N12	C25	1.459689
N12	C26	1.462362
N13	C18	1.340274
N13	C24	1.306242
C14	C16	1.399665
C14	C19	1.390354
C15	C20	1.482490
C15	C17	1.354279
C16	C21	1.391161
C16	C17	1.431081
C19	C22	1.378752
C19	H27	1.079237
C20	H28	1.087390
C20	H30	1.089630
C20	H29	1.088584
C21	C23	1.380412
C21	H31	1.081842
C22	C23	1.389639
C23	H32	1.081692
C24	H33	1.077903
C25	H35	1.092306
C25	H34	1.086152
C25	H36	1.087689
C26	H39	1.087994
C26	H37	1.089958
C26	H38	1.084888

Solvation input


CPCM Dielectric	-0.02697865Eh
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	-4548.40187193	Eh
Nuclear Repulsion	3498.39379025	Eh
Electronic Energy	-8046.79566218	Eh
One Electron Energy	-13254.78445435	Eh
Two Electron Energy	5207.98879217	Eh
Potential Energy	-9086.75531871	Eh
Kinetic Energy	4538.35344678	Eh
Virial Ratio	2.00221411
Dispersion correction	-0.025851788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.30986	51.01133	-0.29853
y	-8.19829	10.68819	2.48990
z	3.46504	-3.24841	0.21663
μ [Debye]			6.39789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40187193	Eh
Final Single Point Energy	-4548.42772372
CPCM Dielectric	-0.02697865	Eh
Nuclear Repulsion	3498.39379025	Eh
Dispersion correction	-0.025851788	Eh

Report data

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