Fosthiazate_CONF300_water

Title:	Fosthiazate_CONF300_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383246
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF300_water
S	1.430401	0.776493	1.230009
S	-3.374980	-0.480168	0.283909
P	0.833898	-0.483495	-0.292335
O	1.218624	-1.851746	0.421819
O	1.381647	-0.261627	-1.654657
O	-1.285963	-1.059628	1.785893
N	-0.873096	-0.435532	-0.385057
C	-1.583558	-0.232462	-1.647730
C	1.350354	2.465834	0.473658
C	-2.945836	0.329363	-1.283088
C	2.540924	2.755992	-0.429758
C	-1.667350	-0.707327	0.695755
C	0.017884	2.769370	-0.185921
C	3.893661	2.626284	0.247518
C	1.367668	-3.086318	-0.317337
C	0.082923	-3.567353	-0.945645
H	-1.682886	-1.184146	-2.172674
H	-1.046770	0.462390	-2.287908
H	1.438358	3.079179	1.374943
H	-2.916344	1.407497	-1.133540
H	-3.688088	0.093866	-2.041327
H	2.495882	2.122155	-1.316843
H	2.413329	3.783391	-0.784337
H	-0.090129	2.257655	-1.142084
H	-0.035296	3.839839	-0.389878
H	-0.826260	2.509469	0.451696
H	3.953092	3.256677	1.136712
H	4.099018	1.600216	0.552229
H	4.692359	2.933652	-0.427530
H	2.150255	-2.962115	-1.066991
H	1.724239	-3.800067	0.422297
H	-0.724185	-3.631511	-0.215970
H	-0.239173	-2.936865	-1.774685
H	0.249339	-4.566686	-1.347930

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	P3	2.064199
S1	C9	1.852660
S2	C12	1.771220
S2	C10	1.815209
P3	O4	1.590642
P3	O5	1.484983
P3	N7	1.710183
O4	C15	1.446628
O6	C12	1.207465
N7	C8	1.462989
N7	C12	1.368527
C8	H18	1.086641
C8	C10	1.518029
C8	H17	1.091391
C9	H19	1.093733
C9	C11	1.522435
C9	C13	1.517450
C10	H20	1.088856
C10	H21	1.086887
C11	H22	1.091191
C11	C14	1.518362
C11	H23	1.094329
C13	H25	1.091023
C13	H26	1.089350
C13	H24	1.089847
C14	H27	1.091601
C14	H29	1.089992
C14	H28	1.089879
C15	H30	1.090802
C15	H31	1.087952
C15	C16	1.508885
C16	H34	1.090043
C16	H32	1.089938
C16	H33	1.090215

Solvation input


CPCM Dielectric	-0.04115861Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.20293875	Eh
Nuclear Repulsion	1720.24676794	Eh
Electronic Energy	-3492.44970669	Eh
One Electron Energy	-5860.73804349	Eh
Two Electron Energy	2368.28833680	Eh
Potential Energy	-3539.44018700	Eh
Kinetic Energy	1767.23724825	Eh
Virial Ratio	2.00280986
Dispersion correction	-0.018830145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.36457	-10.28746	-0.92289
y	8.90252	-7.94905	0.95347
z	-10.62009	8.61446	-2.00563
μ [Debye]			6.11269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20293875	Eh
Final Single Point Energy	-1772.2217689
CPCM Dielectric	-0.04115861	Eh
Nuclear Repulsion	1720.24676794	Eh
Dispersion correction	-0.018830145	Eh

Report data

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