Propetamphos_CONF322_gas

Title:	Propetamphos_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394987
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_CONF322_gas
S	-1.283425	1.930605	0.522649
P	-1.830377	0.382300	-0.466561
O	-0.813265	-0.253257	-1.561806
O	3.417753	0.175399	0.210768
O	-2.050549	-0.958605	0.407462
O	2.997747	-1.947193	-0.362596
N	-3.174032	0.606679	-1.387745
C	4.722195	-0.162417	0.704847
C	-3.986557	1.811331	-1.416959
C	0.341672	-0.922429	-1.218267
C	4.622576	-0.715688	2.115661
C	5.542190	1.111073	0.641793
C	-5.114240	1.801669	-0.400129
C	1.353430	-0.227515	-0.690909
C	2.647688	-0.796147	-0.282307
C	0.266140	-2.367076	-1.557636
C	-2.688593	-0.881752	1.672516
H	5.167314	-0.916963	0.050940
H	-4.381252	1.922449	-2.428751
H	-3.334213	2.665716	-1.241206
H	-3.532492	-0.190479	-1.891295
H	4.164985	0.011144	2.788308
H	5.619402	-0.942520	2.495459
H	4.041390	-1.635715	2.147102
H	5.595413	1.500401	-0.374707
H	6.560224	0.913037	0.977315
H	5.122631	1.886696	1.283639
H	-5.775815	0.945706	-0.541447
H	-4.712258	1.763182	0.612962
H	-5.717439	2.706168	-0.485634
H	1.226361	0.835271	-0.532544
H	-0.501009	-2.848035	-0.947844
H	1.210489	-2.873141	-1.398568
H	-0.031275	-2.484385	-2.601422
H	-2.160362	-0.200571	2.340531
H	-3.725738	-0.550183	1.578728
H	-2.677228	-1.884325	2.093940

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	1.917014
P2	N7	1.644486
P2	O5	1.615679
P2	O3	1.624196
O3	C10	1.378292
O4	C8	1.435201
O4	C15	1.334176
O5	C17	1.418932
O6	C15	1.205775
N7	C9	1.453354
N7	H21	1.008721
C8	C12	1.515963
C8	H18	1.093190
C8	C11	1.518693
C9	H20	1.089227
C9	H19	1.091721
C9	C13	1.518455
C10	C14	1.335914
C10	C16	1.485894
C11	H24	1.088676
C11	H23	1.090578
C11	H22	1.090930
C12	H25	1.089808
C12	H27	1.090682
C12	H26	1.090040
C13	H30	1.090540
C13	H29	1.090607
C13	H28	1.091020
C14	H31	1.082007
C14	C15	1.471530
C16	H34	1.091653
C16	H33	1.083143
C16	H32	1.091643
C17	H37	1.087603
C17	H36	1.092888
C17	H35	1.090541

Total SCF energy

	Value	Units
Total Energy	-1488.51046106	Eh
Nuclear Repulsion	1596.96019729	Eh
Electronic Energy	-3085.47065835	Eh
One Electron Energy	-5219.25502363	Eh
Two Electron Energy	2133.78436528	Eh
Potential Energy	-2972.31114426	Eh
Kinetic Energy	1483.80068320	Eh
Virial Ratio	2.00317413
Dispersion correction	-0.016143982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.14365	-4.34384	-1.20019
y	-1.05796	0.73959	-0.31837
z	6.55627	-6.63152	-0.07525
μ [Debye]			3.16193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51046106	Eh
Final Single Point Energy	-1488.52660505
Nuclear Repulsion	1596.96019729	Eh
Dispersion correction	-0.016143982	Eh

Report data

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