Fosthiazate_CONF142_gas

Title:	Fosthiazate_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383370
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_CONF142_gas
S	1.511103	0.229235	0.802218
S	-3.573791	-0.210074	0.706228
P	0.401377	-0.582435	-0.756586
O	0.492657	-2.152519	-0.540930
O	0.735082	-0.060325	-2.095637
O	-1.316700	-1.260664	1.614699
N	-1.250303	-0.267313	-0.449378
C	-2.140108	0.239392	-1.482907
C	1.946237	1.865878	0.070598
C	-3.331047	0.841255	-0.750554
C	0.765380	2.824860	0.175621
C	-1.851920	-0.678213	0.715968
C	3.184410	2.342476	0.816131
C	1.040668	4.188803	-0.444715
C	1.385153	-2.863658	0.324666
C	1.196684	-4.339912	0.074817
H	-2.461598	-0.573600	-2.138202
H	-1.629909	0.981718	-2.092490
H	2.192529	1.689709	-0.977482
H	-3.131747	1.864253	-0.430663
H	-4.224606	0.836599	-1.370896
H	-0.098334	2.379646	-0.323144
H	0.486785	2.935460	1.226866
H	3.541558	3.281303	0.393203
H	3.995717	1.620125	0.740284
H	2.975838	2.511253	1.873633
H	0.141175	4.803906	-0.428407
H	1.814183	4.738808	0.090754
H	1.355868	4.095776	-1.485168
H	2.416327	-2.564830	0.125080
H	1.152641	-2.616724	1.361943
H	1.861664	-4.905117	0.727659
H	0.174241	-4.648598	0.287633
H	1.432279	-4.602546	-0.955758

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	1.844779
S1	P3	2.078502
S2	C12	1.784402
S2	C10	1.812852
P3	O5	1.475471
P3	O4	1.587452
P3	N7	1.709306
O4	C15	1.432314
O6	C12	1.197258
N7	C12	1.374341
N7	C8	1.454883
C8	H18	1.087632
C8	C10	1.522142
C8	H17	1.092576
C9	C11	1.524828
C9	H19	1.090948
C9	C13	1.521853
C10	H20	1.090218
C10	H21	1.087793
C11	C14	1.523463
C11	H23	1.093144
C11	H22	1.092238
C13	H24	1.089871
C13	H26	1.091008
C13	H25	1.088927
C14	H28	1.089751
C14	H29	1.091122
C14	H27	1.089819
C15	C16	1.509063
C15	H30	1.091995
C15	H31	1.091321
C16	H32	1.089889
C16	H34	1.089296
C16	H33	1.089021

Total SCF energy

	Value	Units
Total Energy	-1772.18669745	Eh
Nuclear Repulsion	1687.88899935	Eh
Electronic Energy	-3460.07569680	Eh
One Electron Energy	-5795.32836935	Eh
Two Electron Energy	2335.25267255	Eh
Potential Energy	-3539.45741347	Eh
Kinetic Energy	1767.27071602	Eh
Virial Ratio	2.00278168
Dispersion correction	-0.016285387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.87397	-12.85529	0.01868
y	12.22429	-11.44125	0.78303
z	-2.14952	1.89075	-0.25877
μ [Debye]			2.09672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18669745	Eh
Final Single Point Energy	-1772.20298284
Nuclear Repulsion	1687.88899935	Eh
Dispersion correction	-0.016285387	Eh

Report data

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