Propetamphos_CONF90_gas

Title:	Propetamphos_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394915
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF90_gas
S	-1.414499	1.677651	0.867181
P	-2.091640	0.075479	0.068510
O	-1.049318	-1.172729	-0.071688
O	3.313537	-0.021298	0.790920
O	-3.246662	-0.703609	0.868844
O	3.073923	-0.711779	-1.325464
N	-2.700014	0.250553	-1.458930
C	4.717186	0.218148	0.608318
C	-3.294029	1.501128	-1.918561
C	0.207808	-1.063980	-0.619984
C	5.496979	-1.079250	0.730573
C	5.115586	1.230747	1.664029
C	-4.664457	1.794330	-1.331616
C	1.193565	-0.618625	0.163359
C	2.600980	-0.473558	-0.242298
C	0.258914	-1.518952	-2.034601
C	-3.091219	-0.999137	2.250836
H	4.878320	0.643380	-0.385793
H	-3.343554	1.450734	-3.007258
H	-2.600443	2.305084	-1.675290
H	-3.120475	-0.581392	-1.850087
H	6.563946	-0.880880	0.622975
H	5.215100	-1.793329	-0.041065
H	5.339907	-1.538752	1.707654
H	4.543884	2.153388	1.567038
H	6.171708	1.478757	1.559198
H	4.962668	0.837571	2.669888
H	-5.073283	2.712381	-1.754331
H	-5.370369	0.988694	-1.537324
H	-4.603196	1.923810	-0.251173
H	0.953754	-0.326360	1.176834
H	-0.193494	-2.508357	-2.121506
H	1.272618	-1.555197	-2.414889
H	-0.326480	-0.839585	-2.658370
H	-2.796301	-0.110949	2.812337
H	-4.056115	-1.347321	2.612036
H	-2.349127	-1.784044	2.406618

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	P2	1.913988
P2	N7	1.653434
P2	O5	1.606732
P2	O3	1.632211
O3	C10	1.375798
O4	C15	1.334097
O4	C8	1.435586
O5	C17	1.421760
O6	C15	1.205684
N7	C9	1.458785
N7	H21	1.010902
C8	H18	1.093180
C8	C12	1.516115
C8	C11	1.518639
C9	H20	1.089306
C9	H19	1.090987
C9	C13	1.519390
C10	C16	1.486860
C10	C14	1.335546
C11	H23	1.088480
C11	H22	1.090572
C11	H24	1.091101
C12	H26	1.089905
C12	H27	1.090745
C12	H25	1.089732
C13	H29	1.090723
C13	H30	1.089897
C13	H28	1.090250
C14	C15	1.471876
C14	H31	1.081693
C16	H32	1.091397
C16	H33	1.083295
C16	H34	1.092389
C17	H35	1.091393
C17	H36	1.087530
C17	H37	1.091351

Total SCF energy

	Value	Units
Total Energy	-1488.51108070	Eh
Nuclear Repulsion	1594.91483342	Eh
Electronic Energy	-3083.42591412	Eh
One Electron Energy	-5215.14932172	Eh
Two Electron Energy	2131.72340760	Eh
Potential Energy	-2972.30971976	Eh
Kinetic Energy	1483.79863906	Eh
Virial Ratio	2.00317593
Dispersion correction	-0.016214013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.98799	-8.75599	-0.76800
y	0.55286	-1.08807	-0.53521
z	-0.89545	0.80724	-0.08821
μ [Debye]			2.38992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5110807	Eh
Final Single Point Energy	-1488.52729472
Nuclear Repulsion	1594.91483342	Eh
Dispersion correction	-0.016214013	Eh

Report data

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