Oxazosulfyl_CONF11_octanol

Title:	Oxazosulfyl_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352093
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11F3N2O5S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Oxazosulfyl_CONF11_octanol
S	3.943321	-1.356228	-0.480631
S	-4.259416	-0.192086	-0.816030
F	-4.529537	2.041311	0.522730
F	-6.367099	0.964898	0.162909
F	-4.976960	0.261372	1.657539
O	1.259534	-0.229327	0.868138
O	2.699392	-1.462227	-1.239652
O	5.190733	-1.756768	-1.126375
O	-4.350401	0.578142	-2.042859
O	-4.867441	-1.504533	-0.698410
N	0.717808	1.350598	-0.603558
N	3.224190	2.521416	0.379315
C	4.132736	0.353477	0.000336
C	3.055785	1.226310	0.160660
C	-0.406234	0.608762	-0.302296
C	3.805758	-2.270550	1.053272
C	-2.594923	-0.236865	-0.253957
C	-0.054048	-0.378723	0.613871
C	1.646743	0.806178	0.088690
C	-1.708757	0.703637	-0.760728
C	-2.230831	-1.230127	0.666253
C	-0.930088	-1.314597	1.125771
C	5.421022	0.857752	0.099274
C	3.447332	-3.717998	0.769950
C	-5.088662	0.844606	0.476444
C	5.587283	2.206047	0.354182
C	4.456607	2.997901	0.472374
H	4.773124	-2.176096	1.549107
H	3.054600	-1.785271	1.674200
H	-1.998713	1.457933	-1.479316
H	-2.957365	-1.949567	1.017182
H	-0.627375	-2.074453	1.832220
H	6.281650	0.216739	-0.034241
H	3.425645	-4.258162	1.715379
H	4.179890	-4.205250	0.128048
H	2.463100	-3.807829	0.313818
H	6.573829	2.638497	0.438932
H	4.547623	4.063167	0.644855

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O7	1.461064
S1	O8	1.460635
S1	C16	1.791024
S1	C13	1.786141
S2	C17	1.757404
S2	O10	1.451222
S2	O9	1.451426
S2	C25	1.852800
F3	C25	1.321691
F4	C25	1.321808
F5	C25	1.321978
O6	C18	1.346280
O6	C19	1.352679
N11	C15	1.380054
N11	C19	1.280047
N12	C27	1.324594
N12	C14	1.324186
C13	C23	1.386998
C13	C14	1.395480
C14	C19	1.472104
C15	C20	1.384098
C15	C18	1.392309
C16	C24	1.517843
C16	H28	1.091133
C16	H29	1.088708
C17	C21	1.402112
C17	C20	1.388039
C18	C22	1.380343
C20	H30	1.081391
C21	C22	1.382109
C21	H31	1.081017
C22	H32	1.080781
C23	H33	1.081390
C23	C26	1.382216
C24	H36	1.088503
C24	H34	1.089075
C24	H35	1.089079
C26	H37	1.080495
C26	C27	1.385435
C27	H38	1.082971

Solvation input


CPCM Dielectric	-0.04411953Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-2159.91434923	Eh
Nuclear Repulsion	2941.71850844	Eh
Electronic Energy	-5101.63285768	Eh
One Electron Energy	-8820.56797194	Eh
Two Electron Energy	3718.93511426	Eh
Potential Energy	-4312.98118753	Eh
Kinetic Energy	2153.06683830	Eh
Virial Ratio	2.00318035
Dispersion correction	-0.020394982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.70509	-39.02578	3.67930
y	-14.21137	14.25078	0.03941
z	5.21659	-1.24489	3.97170
μ [Debye]			13.76172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91434923	Eh
Final Single Point Energy	-2159.93474422
CPCM Dielectric	-0.04411953	Eh
Nuclear Repulsion	2941.71850844	Eh
Dispersion correction	-0.020394982	Eh

Report data

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