Fosthiazate_CONF532_octanol

Title:	Fosthiazate_CONF532_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383265
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_CONF532_octanol
S	1.574820	0.529532	1.099484
S	-3.408182	-0.146165	0.752224
P	0.655420	-0.571501	-0.389279
O	0.922797	-2.038487	0.158227
O	1.080424	-0.246004	-1.771295
O	-1.188057	-0.975078	1.924608
N	-1.042505	-0.379404	-0.281955
C	-1.808427	0.316941	-1.313524
C	2.233855	1.960707	0.125814
C	-3.267439	-0.021716	-1.053936
C	1.124523	2.942679	-0.228973
C	-1.694974	-0.577741	0.906089
C	3.330977	2.571303	0.982846
C	1.621007	4.119181	-1.060285
C	0.346475	-3.197658	-0.488672
C	1.270407	-3.747395	-1.547022
H	-1.511214	-0.018551	-2.303810
H	-1.643794	1.394027	-1.243684
H	2.676196	1.548822	-0.782275
H	-3.928549	0.756994	-1.427452
H	-3.549957	-0.972938	-1.503141
H	0.347009	2.423752	-0.793774
H	0.652286	3.303297	0.689228
H	2.933705	3.008917	1.900211
H	3.834143	3.363451	0.428199
H	4.089126	1.836175	1.252311
H	2.145925	3.780741	-1.956213
H	0.781199	4.733677	-1.386458
H	2.297462	4.766978	-0.502083
H	0.187535	-3.921122	0.309428
H	-0.632158	-2.953179	-0.909324
H	2.245887	-4.003041	-1.132500
H	0.835001	-4.657336	-1.961876
H	1.413633	-3.043542	-2.367034

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	C9	1.852194
S1	P3	2.067362
S2	C10	1.815905
S2	C12	1.773419
P3	N7	1.712124
P3	O4	1.588490
P3	O5	1.482075
O4	C15	1.447171
O6	C12	1.205082
N7	C12	1.369855
N7	C8	1.461392
C8	H18	1.091831
C8	H17	1.086994
C8	C10	1.520128
C9	C11	1.523404
C9	C13	1.520200
C9	H19	1.090844
C10	H20	1.087644
C10	H21	1.089231
C11	C14	1.523723
C11	H22	1.092160
C11	H23	1.093685
C13	H25	1.090095
C13	H24	1.091279
C13	H26	1.089869
C14	H27	1.092139
C14	H29	1.090331
C14	H28	1.090537
C15	H31	1.092905
C15	H30	1.088864
C15	C16	1.508630
C16	H33	1.090722
C16	H34	1.090111
C16	H32	1.090296

Solvation input


CPCM Dielectric	-0.03185640Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.21268437	Eh
Nuclear Repulsion	1687.17919625	Eh
Electronic Energy	-3459.39188062	Eh
One Electron Energy	-5794.43920722	Eh
Two Electron Energy	2335.04732661	Eh
Potential Energy	-3539.43368270	Eh
Kinetic Energy	1767.22099833	Eh
Virial Ratio	2.00282460
Dispersion correction	-0.016636968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.20353	-12.18243	-0.97890
y	11.03806	-10.41811	0.61995
z	-12.00335	10.14952	-1.85382
μ [Debye]			5.55675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21268437	Eh
Final Single Point Energy	-1772.22932134
CPCM Dielectric	-0.0318564	Eh
Nuclear Repulsion	1687.17919625	Eh
Dispersion correction	-0.016636968	Eh

Report data

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