Propetamphos_CONF12_gas

Title:	Propetamphos_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395075
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_CONF12_gas
S	-1.343091	2.510260	0.385631
P	-1.919713	0.709735	0.097206
O	-1.167886	-0.174273	-1.047774
O	3.152029	-0.022224	0.661110
O	-1.734674	-0.320743	1.317064
O	2.994070	-1.368884	-1.118247
N	-3.496343	0.589167	-0.361383
C	4.558673	-0.276607	0.786698
C	-4.158642	-0.635439	-0.784146
C	0.122563	-0.606260	-1.125670
C	4.805725	-1.607080	1.476072
C	5.127263	0.889499	1.571094
C	-4.236282	-0.799964	-2.293284
C	1.074803	-0.186029	-0.283531
C	2.480479	-0.611993	-0.331128
C	0.251532	-1.557439	-2.264209
C	-2.132917	0.078979	2.620640
H	5.006168	-0.299348	-0.210659
H	-5.162698	-0.646908	-0.353561
H	-3.632517	-1.479893	-0.338661
H	-3.909925	1.455326	-0.669715
H	5.877961	-1.768148	1.593343
H	4.408314	-2.440024	0.899052
H	4.354974	-1.621915	2.469533
H	4.703545	0.936734	2.575186
H	4.930646	1.838406	1.072763
H	6.207339	0.779699	1.668273
H	-4.776250	0.027878	-2.755323
H	-3.243274	-0.844352	-2.737194
H	-4.765547	-1.718266	-2.549638
H	0.836230	0.535868	0.485642
H	-0.060496	-1.067582	-3.188725
H	-0.413199	-2.409969	-2.111733
H	1.266044	-1.916138	-2.381213
H	-3.203098	0.292121	2.662823
H	-1.909726	-0.750810	3.286838
H	-1.584651	0.964155	2.945299

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	1.912478
P2	O3	1.630243
P2	N7	1.646391
P2	O5	1.607538
O3	C10	1.363062
O4	C8	1.434967
O4	C15	1.335419
O5	C17	1.420453
O6	C15	1.206738
N7	H21	1.008142
N7	C9	1.455001
C8	H18	1.093385
C8	C12	1.516039
C8	C11	1.518693
C9	H19	1.092549
C9	H20	1.090122
C9	C13	1.520064
C10	C16	1.489176
C10	C14	1.338863
C11	H22	1.090589
C11	H24	1.091037
C11	H23	1.088432
C12	H26	1.089686
C12	H27	1.089983
C12	H25	1.090857
C13	H29	1.088619
C13	H30	1.090467
C13	H28	1.091040
C14	H31	1.081517
C14	C15	1.469570
C16	H32	1.091811
C16	H34	1.082400
C16	H33	1.091753
C17	H37	1.090658
C17	H35	1.092015
C17	H36	1.087283

Total SCF energy

	Value	Units
Total Energy	-1488.51352334	Eh
Nuclear Repulsion	1601.99519365	Eh
Electronic Energy	-3090.50871699	Eh
One Electron Energy	-5229.11706601	Eh
Two Electron Energy	2138.60834902	Eh
Potential Energy	-2972.31002373	Eh
Kinetic Energy	1483.79650039	Eh
Virial Ratio	2.00317902
Dispersion correction	-0.016413297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.39684	-7.60888	-1.21204
y	-10.65304	9.96020	-0.69284
z	1.97654	-1.57204	0.40450
μ [Debye]			3.69452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51352334	Eh
Final Single Point Energy	-1488.52993664
Nuclear Repulsion	1601.99519365	Eh
Dispersion correction	-0.016413297	Eh

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