Oxazosulfyl_CONF8_water

Title:	Oxazosulfyl_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352073
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_CONF8_water
S	3.199234	-1.565591	-0.354526
S	-4.333500	0.660022	0.231703
F	-5.582143	-1.608400	0.434908
F	-4.258806	-1.477815	-1.268416
F	-3.446078	-1.755818	0.709122
O	1.199576	1.394550	-1.197212
O	1.775231	-1.387792	-0.637805
O	4.035563	-2.191230	-1.376708
O	-4.516554	0.884265	1.654589
O	-5.269518	1.203594	-0.736543
N	0.807652	1.060203	0.975207
N	3.701798	2.362496	0.448290
C	3.909575	0.031824	0.006842
C	3.154210	1.184804	0.184464
C	-0.396427	1.110565	0.297802
C	3.394786	-2.470680	1.177310
C	-2.677721	0.999359	-0.237184
C	-0.139969	1.322470	-1.053478
C	1.683664	1.194969	0.053102
C	-1.694083	0.939154	0.742517
C	-2.412742	1.237502	-1.592316
C	-1.112760	1.413454	-2.027804
C	5.292305	0.113264	0.105517
C	2.596555	-1.885026	2.321423
C	-4.407940	-1.179743	0.009920
C	5.859208	1.340326	0.386564
C	5.022491	2.432573	0.551582
H	3.081675	-3.490419	0.938600
H	4.465408	-2.489272	1.387373
H	-1.911968	0.760053	1.786774
H	-3.218548	1.287337	-2.311182
H	-0.882205	1.592815	-3.068068
H	5.918868	-0.758468	-0.031685
H	2.790329	-2.479049	3.213340
H	1.526601	-1.916811	2.128469
H	2.888201	-0.859425	2.544803
H	6.930353	1.451598	0.472144
H	5.434742	3.408869	0.771147

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	C16	1.789958
S1	O8	1.461412
S1	O7	1.462752
S1	C13	1.785191
S2	C17	1.754026
S2	C25	1.854579
S2	O9	1.452032
S2	O10	1.452274
F3	C25	1.320271
F4	C25	1.321072
F5	C25	1.321334
O6	C19	1.355529
O6	C18	1.349161
N11	C19	1.278998
N11	C15	1.382469
N12	C27	1.326578
N12	C14	1.325298
C13	C23	1.388637
C13	C14	1.389780
C14	C19	1.476437
C15	C18	1.391629
C15	C20	1.382412
C16	H29	1.091194
C16	C24	1.512996
C16	H28	1.093110
C17	C21	1.401181
C17	C20	1.389598
C18	C22	1.379823
C20	H30	1.081676
C21	C22	1.382231
C21	H31	1.081007
C22	H32	1.080498
C23	H33	1.082276
C23	C26	1.380597
C24	H36	1.089410
C24	H34	1.089003
C24	H35	1.087678
C26	H37	1.080304
C26	C27	1.385760
C27	H38	1.082272

Solvation input


CPCM Dielectric	-0.05018417Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2159.91700597	Eh
Nuclear Repulsion	2985.76521006	Eh
Electronic Energy	-5145.68221602	Eh
One Electron Energy	-8909.45618369	Eh
Two Electron Energy	3763.77396766	Eh
Potential Energy	-4312.97502051	Eh
Kinetic Energy	2153.05801454	Eh
Virial Ratio	2.00318570
Dispersion correction	-0.021189812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.14369	-33.18992	4.95378
y	0.97665	-1.20713	-0.23048
z	7.51295	-6.73975	0.77321
μ [Debye]			12.75741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2159.91700597	Eh
Final Single Point Energy	-2159.93819578
CPCM Dielectric	-0.05018417	Eh
Nuclear Repulsion	2985.76521006	Eh
Dispersion correction	-0.021189812	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License