Phenthoate_CONF10_gas

Title:	Phenthoate_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381595
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H17O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phenthoate_CONF10_gas
S	0.447435	1.288498	-0.400367
S	1.942169	-1.663432	-1.179925
P	2.177024	0.089745	-0.446690
O	-1.300976	-1.986888	0.825889
O	2.823036	0.079428	1.005128
O	3.168976	1.093547	-1.218919
O	-0.094836	-0.483055	1.969884
C	-0.839736	0.006411	-0.276556
C	-2.184755	0.688339	-0.278290
C	-0.674577	-0.834338	0.980460
C	-2.539673	1.563006	0.745193
C	-3.085979	0.440718	-1.305881
C	-3.781102	2.177906	0.736902
C	-4.328847	1.056372	-1.312918
C	-4.678385	1.926479	-0.291930
C	-1.181938	-2.960760	1.870623
C	0.120712	-3.725414	1.768320
C	2.859373	1.222885	1.851835
C	3.071556	1.236483	-2.630236
H	-0.751235	-0.646044	-1.146360
H	-1.842229	1.762716	1.549507
H	-2.815416	-0.239148	-2.104304
H	-4.048568	2.857165	1.535572
H	-5.023727	0.855048	-2.117644
H	-5.646910	2.408814	-0.297186
H	-1.284031	-2.481639	2.845693
H	-2.035007	-3.622974	1.726623
H	0.983292	-3.077750	1.915816
H	0.145502	-4.500305	2.535302
H	0.220763	-4.207766	0.796805
H	1.851557	1.529260	2.129051
H	3.383603	2.055870	1.381046
H	3.401504	0.924549	2.745556
H	2.110876	1.667545	-2.920094
H	3.194579	0.274738	-3.130612
H	3.870366	1.908232	-2.935161

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	2.104907
S1	C8	1.820957
S2	P3	1.914790
P3	O5	1.589092
P3	O6	1.608703
O4	C16	1.433201
O4	C10	1.320848
O5	C18	1.423280
O6	C19	1.421878
O7	C10	1.199358
C8	C9	1.508014
C8	H20	1.090912
C8	C10	1.521258
C9	C11	1.392310
C9	C12	1.389052
C11	C13	1.385394
C11	H21	1.083159
C12	H22	1.083006
C12	C14	1.387011
C13	H23	1.082037
C13	C15	1.388102
C14	C15	1.386247
C14	H24	1.082115
C15	H25	1.081996
C16	H26	1.091211
C16	H27	1.089491
C16	C17	1.513955
C17	H29	1.090565
C17	H28	1.088700
C17	H30	1.089273
C18	H33	1.087036
C18	H32	1.091019
C18	H31	1.089223
C19	H34	1.092126
C19	H36	1.087347
C19	H35	1.091084

Total SCF energy

	Value	Units
Total Energy	-1906.35100022	Eh
Nuclear Repulsion	2025.42627100	Eh
Electronic Energy	-3931.77727122	Eh
One Electron Energy	-6651.26572305	Eh
Two Electron Energy	2719.48845183	Eh
Potential Energy	-3807.35633600	Eh
Kinetic Energy	1901.00533578	Eh
Virial Ratio	2.00281202
Dispersion correction	-0.018207286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25544	5.54618	-0.70926
y	-2.51374	3.12001	0.60627
z	4.54157	-4.56505	-0.02348
μ [Debye]			2.37241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1906.35100022	Eh
Final Single Point Energy	-1906.36920751
Nuclear Repulsion	2025.426271	Eh
Dispersion correction	-0.018207286	Eh

Report data

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