Fosthiazate_CONF397_gas

Title:	Fosthiazate_CONF397_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383347
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_CONF397_gas
S	1.592883	0.701473	1.056859
S	-3.391383	-0.063023	0.900557
P	0.651328	-0.446654	-0.382450
O	0.977483	-1.898073	0.182519
O	0.988343	-0.131140	-1.787021
O	-1.083942	-0.667352	2.059217
N	-1.050260	-0.307633	-0.201979
C	-1.884495	0.240045	-1.262559
C	2.430632	1.975624	0.013081
C	-3.313299	-0.146098	-0.908566
C	1.681849	3.301391	0.061240
C	-1.645401	-0.401901	1.037005
C	3.857978	2.106566	0.522955
C	0.268125	3.248762	-0.491705
C	0.282700	-3.078823	-0.229399
C	0.551683	-3.454313	-1.670968
H	-1.590490	-0.167614	-2.226630
H	-1.782002	1.326358	-1.309085
H	2.441830	1.594886	-1.008873
H	-4.031960	0.542183	-1.348116
H	-3.551573	-1.157511	-1.238156
H	1.667195	3.674232	1.089263
H	2.269821	4.022215	-0.516119
H	4.393750	2.849979	-0.069519
H	4.395822	1.163463	0.448715
H	3.886208	2.431634	1.563555
H	0.254188	2.831861	-1.500032
H	-0.376833	2.636880	0.140198
H	-0.169528	4.245842	-0.534702
H	0.638574	-3.858154	0.443239
H	-0.789740	-2.962340	-0.050775
H	0.090078	-4.419077	-1.883889
H	0.144800	-2.725517	-2.370602
H	1.620299	-3.542233	-1.863398

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	2.067929
S1	C9	1.847906
S2	C10	1.812712
S2	C12	1.783791
P3	O4	1.591284
P3	O5	1.478495
P3	N7	1.716770
O4	C15	1.430584
O6	C12	1.196084
N7	C12	1.377737
N7	C8	1.456272
C8	C10	1.521808
C8	H18	1.092129
C8	H17	1.087225
C9	H19	1.090631
C9	C11	1.523369
C9	C13	1.521326
C10	H20	1.087846
C10	H21	1.090119
C11	H22	1.093644
C11	H23	1.094825
C11	C14	1.518925
C13	H26	1.090557
C13	H24	1.091210
C13	H25	1.088224
C14	H29	1.089751
C14	H28	1.090721
C14	H27	1.091203
C15	C16	1.513759
C15	H30	1.089241
C15	H31	1.093436
C16	H34	1.089357
C16	H32	1.090497
C16	H33	1.089121

Total SCF energy

	Value	Units
Total Energy	-1772.18653424	Eh
Nuclear Repulsion	1710.23701023	Eh
Electronic Energy	-3482.42354447	Eh
One Electron Energy	-5840.02764666	Eh
Two Electron Energy	2357.60410219	Eh
Potential Energy	-3539.46644740	Eh
Kinetic Energy	1767.27991316	Eh
Virial Ratio	2.00277637
Dispersion correction	-0.017789995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.49683	-9.06025	-0.56342
y	7.55249	-7.45826	0.09423
z	-11.63032	10.44061	-1.18972
μ [Debye]			3.35455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18653424	Eh
Final Single Point Energy	-1772.20432424
Nuclear Repulsion	1710.23701023	Eh
Dispersion correction	-0.017789995	Eh

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