Propetamphos_CONF69_gas

Title:	Propetamphos_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394938
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_CONF69_gas
S	-1.281896	2.153091	-0.224409
P	-1.867275	0.341145	-0.051453
O	-1.062660	-0.787234	-0.914392
O	3.220170	-0.040500	0.740885
O	-1.737554	-0.344735	1.395809
O	3.215850	-1.486512	-0.965201
N	-3.438675	0.060833	-0.469688
C	4.647829	-0.117137	0.860114
C	-4.168113	0.792309	-1.494413
C	0.269922	-1.064626	-0.983911
C	5.049820	-1.349972	1.650629
C	5.085400	1.168565	1.534591
C	-5.620751	0.983122	-1.098483
C	1.171039	-0.502652	-0.167572
C	2.617756	-0.759948	-0.210329
C	0.507535	-2.055062	-2.070762
C	-2.165395	0.374333	2.545196
H	5.087136	-0.172262	-0.139462
H	-4.101928	0.280473	-2.459190
H	-3.683411	1.760270	-1.616378
H	-3.772111	-0.878982	-0.303536
H	4.746988	-2.266337	1.147216
H	4.608663	-1.335651	2.648407
H	6.134031	-1.378707	1.764734
H	4.663346	1.256515	2.536578
H	4.782206	2.042432	0.958408
H	6.171379	1.188303	1.626008
H	-6.156138	1.535277	-1.870556
H	-6.132712	0.028239	-0.966895
H	-5.697694	1.539503	-0.165219
H	0.855962	0.215219	0.576622
H	0.179998	-1.638042	-3.025016
H	-0.087882	-2.951918	-1.890784
H	1.551217	-2.331604	-2.148075
H	-3.240735	0.559641	2.519872
H	-1.929969	-0.242660	3.408447
H	-1.645260	1.329024	2.629152

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	1.911997
P2	N7	1.650089
P2	O5	1.606806
P2	O3	1.632577
O3	C10	1.362921
O4	C8	1.434677
O4	C15	1.336157
O5	C17	1.421688
O6	C15	1.206418
N7	H21	1.010959
N7	C9	1.455060
C8	H18	1.093244
C8	C12	1.516383
C8	C11	1.518681
C9	H20	1.089385
C9	C13	1.517672
C9	H19	1.094144
C10	C14	1.339491
C10	C16	1.489520
C11	H24	1.090577
C11	H23	1.091048
C11	H22	1.088511
C12	H26	1.089751
C12	H27	1.089999
C12	H25	1.090799
C13	H28	1.089776
C13	H30	1.089248
C13	H29	1.091431
C14	H31	1.080943
C14	C15	1.470041
C16	H32	1.091690
C16	H34	1.082462
C16	H33	1.091450
C17	H35	1.091484
C17	H37	1.090424
C17	H36	1.086880

Total SCF energy

	Value	Units
Total Energy	-1488.51245485	Eh
Nuclear Repulsion	1585.77902757	Eh
Electronic Energy	-3074.29148241	Eh
One Electron Energy	-5196.78633547	Eh
Two Electron Energy	2122.49485305	Eh
Potential Energy	-2972.30553035	Eh
Kinetic Energy	1483.79307551	Eh
Virial Ratio	2.00318062
Dispersion correction	-0.015411715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.78643	-5.05739	-1.27096
y	-2.16102	1.70829	-0.45272
z	4.90940	-4.33154	0.57786
μ [Debye]			3.73066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51245485	Eh
Final Single Point Energy	-1488.52786656
Nuclear Repulsion	1585.77902757	Eh
Dispersion correction	-0.015411715	Eh

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