Fosthiazate_CONF92_gas

Title:	Fosthiazate_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383318
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_CONF92_gas
S	0.797086	1.052890	0.624704
S	-3.778186	-0.838302	0.381870
P	0.237679	-0.282854	-0.874290
O	0.775077	-1.728429	-0.502213
O	0.548962	0.173012	-2.241950
O	-1.387999	-1.129151	1.488377
N	-1.452312	-0.453205	-0.696476
C	-2.378430	0.128865	-1.655265
C	2.110260	1.989071	-0.279971
C	-3.708225	-0.571035	-1.411330
C	2.305608	3.313435	0.456330
C	-2.002862	-0.842622	0.498380
C	3.381590	1.170866	-0.416128
C	2.837308	3.204509	1.878351
C	1.536962	-2.147201	0.635106
C	1.135866	-3.556262	0.994672
H	-2.023250	-0.032087	-2.669928
H	-2.472874	1.205319	-1.489608
H	1.708583	2.199596	-1.270934
H	-4.547908	0.042139	-1.731185
H	-3.756561	-1.530980	-1.924730
H	2.999919	3.907963	-0.145261
H	1.359990	3.860143	0.456093
H	3.742808	0.812374	0.547022
H	4.169049	1.776793	-0.869991
H	3.224368	0.309514	-1.064383
H	3.817256	2.728722	1.911697
H	2.943056	4.194804	2.320389
H	2.168421	2.632253	2.522309
H	2.595295	-2.097388	0.368527
H	1.371288	-1.473668	1.475482
H	0.092742	-3.596058	1.303705
H	1.283665	-4.241931	0.161038
H	1.747899	-3.903953	1.827443

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	2.084258
S1	C9	1.849134
S2	C10	1.814357
S2	C12	1.779148
P3	N7	1.707837
P3	O5	1.474858
P3	O4	1.586482
O4	C15	1.431549
O6	C12	1.200104
N7	C8	1.454571
N7	C12	1.372017
C8	C10	1.522406
C8	H18	1.093213
C8	H17	1.087014
C9	C11	1.527822
C9	H19	1.089804
C9	C13	1.517985
C10	H20	1.087822
C10	H21	1.089684
C11	H23	1.092283
C11	C14	1.522075
C11	H22	1.094277
C13	H24	1.089336
C13	H25	1.092351
C13	H26	1.089440
C14	H28	1.089617
C14	H29	1.090673
C14	H27	1.089855
C15	H31	1.089645
C15	H30	1.092527
C15	C16	1.508515
C16	H32	1.088666
C16	H33	1.089464
C16	H34	1.090404

Total SCF energy

	Value	Units
Total Energy	-1772.18695945	Eh
Nuclear Repulsion	1684.40172733	Eh
Electronic Energy	-3456.58868679	Eh
One Electron Energy	-5788.44129793	Eh
Two Electron Energy	2331.85261114	Eh
Potential Energy	-3539.46341958	Eh
Kinetic Energy	1767.27646013	Eh
Virial Ratio	2.00277857
Dispersion correction	-0.016361841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.51081	-20.43573	0.07508
y	7.25641	-6.84926	0.40715
z	3.16887	-3.43974	-0.27087
μ [Debye]			1.25756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18695945	Eh
Final Single Point Energy	-1772.20332129
Nuclear Repulsion	1684.40172733	Eh
Dispersion correction	-0.016361841	Eh

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