Temephos_CONF108_gas

Title:	Temephos_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392735
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF108_gas
S	0.046802	-3.327283	-0.158287
S	-5.331372	1.063963	-1.654054
S	4.164021	2.083082	0.795800
P	-5.542365	0.938402	0.240608
P	5.465126	0.965809	-0.047282
O	-4.245088	0.536464	1.110501
O	4.912289	-0.111620	-1.117266
O	-6.593018	-0.126731	0.795255
O	-5.996507	2.265197	1.001463
O	6.587533	1.689464	-0.920188
O	6.352304	0.029614	0.892977
C	-1.208180	-2.132624	0.192970
C	1.471822	-2.319076	-0.431795
C	-3.279009	-0.371591	0.767284
C	3.772280	-0.842442	-0.872453
C	-0.977546	-1.015160	0.990605
C	1.427648	-1.172788	-1.221141
C	-2.486760	-2.361757	-0.298124
C	2.681084	-2.723279	0.120604
C	-2.002985	-0.127994	1.257363
C	2.570972	-0.422048	-1.422173
C	-3.529737	-1.497841	0.000706
C	3.837829	-1.993804	-0.108530
C	-7.886074	-0.237377	0.211070
C	-5.487199	3.538796	0.623947
C	6.233799	2.698313	-1.858555
C	6.844842	0.505079	2.140791
H	0.008911	-0.823946	1.391694
H	0.493004	-0.854297	-1.663246
H	-2.676623	-3.221180	-0.927773
H	2.719650	-3.606248	0.745023
H	-1.820587	0.750350	1.862118
H	2.535833	0.481570	-2.015445
H	-4.517415	-1.708199	-0.384495
H	4.780507	-2.312580	0.315136
H	-7.824054	-0.328343	-0.874396
H	-8.504820	0.624650	0.463496
H	-8.340972	-1.134218	0.623979
H	-6.091076	4.282900	1.137173
H	-4.446390	3.651002	0.930737
H	-5.560465	3.690966	-0.453688
H	5.727529	2.267293	-2.723836
H	5.589862	3.453388	-1.405178
H	7.159906	3.163627	-2.186743
H	6.052418	0.972101	2.726659
H	7.230464	-0.358954	2.675863
H	7.652800	1.222789	1.993096

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	C13	1.766910
S1	C12	1.767929
S2	P4	1.910505
S3	P5	1.911010
P4	O8	1.595623
P4	O9	1.595472
P4	O6	1.612822
P5	O11	1.596131
P5	O10	1.595443
P5	O7	1.615967
O6	C14	1.369551
O7	C15	1.376101
O8	C24	1.423204
O9	C25	1.422662
O10	C26	1.422476
O11	C27	1.423271
C12	C16	1.392171
C12	C18	1.388684
C13	C19	1.389546
C13	C17	1.392478
C14	C20	1.388436
C14	C22	1.385260
C15	C21	1.386385
C15	C23	1.383297
C16	C20	1.381936
C16	H28	1.081912
C17	C21	1.382467
C17	H29	1.081875
C18	C22	1.386885
C18	H30	1.082180
C19	C23	1.386613
C19	H31	1.082137
C20	H32	1.081890
C21	H33	1.081541
C22	H34	1.080804
C23	H35	1.081551
C24	H38	1.087083
C24	H36	1.091035
C24	H37	1.090714
C25	H41	1.090789
C25	H40	1.090868
C25	H39	1.087087
C26	H42	1.091237
C26	H44	1.087152
C26	H43	1.091029
C27	H45	1.090544
C27	H47	1.090742
C27	H46	1.086996

Total SCF energy

	Value	Units
Total Energy	-2950.71108577	Eh
Nuclear Repulsion	3284.23559703	Eh
Electronic Energy	-6234.94668280	Eh
One Electron Energy	-10599.08077898	Eh
Two Electron Energy	4364.13409618	Eh
Potential Energy	-5893.34789519	Eh
Kinetic Energy	2942.63680943	Eh
Virial Ratio	2.00274389
Dispersion correction	-0.022941035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20370	-0.03942	0.16428
y	7.72318	-7.03532	0.68786
z	1.79453	-1.47605	0.31848
μ [Debye]			1.97144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71108577	Eh
Final Single Point Energy	-2950.7340268
Nuclear Repulsion	3284.23559703	Eh
Dispersion correction	-0.022941035	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License