amisulbrom_CONF58_octanol

Title:	amisulbrom_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/423466
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_CONF58_octanol
Br	3.469617	-0.854983	2.912015
S	1.048897	-0.719715	-2.110753
S	-4.171159	-0.431283	-1.090564
F	-0.354608	4.096768	0.024034
O	1.701371	-1.923263	-2.552006
O	0.901278	0.413721	-2.986975
O	-4.618957	-0.668921	-2.434375
O	-4.758705	-1.097590	0.040971
N	1.817824	-0.182201	-0.715030
N	-2.523670	-1.028530	-1.036203
N	-1.595325	-0.425186	-1.771141
N	-4.016897	1.141938	-0.826116
N	-0.716561	-2.136561	-0.605940
C	1.393794	0.982011	-0.059376
C	2.537773	-0.993213	0.193046
C	1.879902	0.921695	1.251782
C	2.590538	-0.315325	1.364318
C	-0.542238	-1.131037	-1.475221
C	0.627746	2.052114	-0.507482
C	3.144259	-2.301743	-0.150060
C	1.620165	1.957421	2.143410
C	0.384467	3.047614	0.414937
C	0.860386	3.029583	1.720401
C	-1.992020	-2.051920	-0.338034
C	-3.501355	1.573550	0.469897
C	-3.771223	2.057636	-1.939244
H	0.250505	2.144770	-1.514459
H	3.751586	-2.643286	0.684648
H	2.394201	-3.069084	-0.339160
H	3.792813	-2.235705	-1.021971
H	1.998116	1.928237	3.156672
H	0.635574	3.848918	2.389880
H	-2.556365	-2.684497	0.327561
H	-2.409220	1.601693	0.479143
H	-3.849238	0.929824	1.272721
H	-3.878454	2.575520	0.662186
H	-2.705324	2.200346	-2.117600
H	-4.220217	3.013926	-1.679385
H	-4.242133	1.705989	-2.851280

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	1.859940
S2	N9	1.681729
S2	O5	1.438386
S2	O6	1.440220
S2	C18	1.762044
S3	N10	1.753248
S3	O7	1.436253
S3	O8	1.438592
S3	N12	1.602733
F4	C22	1.341552
N9	C14	1.401811
N9	C15	1.414450
N10	C24	1.348117
N10	N11	1.328903
N11	C18	1.301840
N12	C25	1.460042
N12	C26	1.462160
N13	C24	1.306037
N13	C18	1.340566
C14	C16	1.399669
C14	C19	1.390233
C15	C20	1.482497
C15	C17	1.354324
C16	C21	1.391112
C16	C17	1.431044
C19	H27	1.079305
C19	C22	1.378790
C20	H28	1.087306
C20	H29	1.089568
C20	H30	1.088674
C21	H31	1.081850
C21	C23	1.380483
C22	C23	1.389626
C23	H32	1.081690
C24	H33	1.077801
C25	H35	1.086247
C25	H34	1.092537
C25	H36	1.087714
C26	H37	1.090100
C26	H38	1.087940
C26	H39	1.084998

Solvation input


CPCM Dielectric	-0.02735917Eh
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	-4548.40196579	Eh
Nuclear Repulsion	3495.18047521	Eh
Electronic Energy	-8043.58244100	Eh
One Electron Energy	-13248.36121581	Eh
Two Electron Energy	5204.77877481	Eh
Potential Energy	-9086.74845851	Eh
Kinetic Energy	4538.34649272	Eh
Virial Ratio	2.00221567
Dispersion correction	-0.025794401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.35667	41.51616	-0.84051
y	12.85901	-11.57439	1.28462
z	-27.50282	29.63668	2.13385
μ [Debye]			6.68162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4548.40196579	Eh
Final Single Point Energy	-4548.42776019
CPCM Dielectric	-0.02735917	Eh
Nuclear Repulsion	3495.18047521	Eh
Dispersion correction	-0.025794401	Eh

Report data

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