Propetamphos_CONF304_gas

Title:	Propetamphos_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394995
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_CONF304_gas
S	-1.434597	1.462054	1.274575
P	-2.128771	0.005773	0.246353
O	-1.062226	-1.134315	-0.230172
O	3.303286	-0.112686	0.752043
O	-3.166150	-0.967377	0.992524
O	3.015717	-0.348678	-1.456035
N	-2.882074	0.406613	-1.168590
C	4.703653	0.160124	0.594102
C	-3.680993	1.612253	-1.340105
C	0.169183	-0.862822	-0.775463
C	5.480272	-1.138663	0.470147
C	5.118477	0.967960	1.807604
C	-3.669969	2.063591	-2.788287
C	1.177481	-0.610678	0.062922
C	2.569348	-0.351462	-0.336105
C	0.170883	-0.937185	-2.260163
C	-2.882600	-1.454602	2.297729
H	4.850328	0.756509	-0.309972
H	-3.250687	2.384183	-0.703088
H	-4.709695	1.456066	-1.000294
H	-3.189774	-0.379539	-1.725853
H	6.546674	-0.926483	0.386190
H	5.185993	-1.700277	-0.415053
H	5.332206	-1.767710	1.349134
H	4.539232	1.887125	1.889833
H	6.170632	1.241155	1.728243
H	4.989046	0.398221	2.728595
H	-4.259387	2.972342	-2.906957
H	-2.653821	2.269409	-3.122333
H	-4.099097	1.309060	-3.450242
H	0.969314	-0.583621	1.124089
H	1.167054	-0.833570	-2.672490
H	-0.464248	-0.146313	-2.666129
H	-0.253929	-1.889490	-2.583139
H	-2.640854	-0.636964	2.978633
H	-3.777825	-1.962340	2.649082
H	-2.054179	-2.165231	2.285634

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	1.913079
P2	N7	1.652332
P2	O5	1.606221
P2	O3	1.632297
O3	C10	1.373834
O4	C15	1.334071
O4	C8	1.435409
O5	C17	1.421742
O6	C15	1.205610
N7	C9	1.456453
N7	H21	1.011561
C8	H18	1.092949
C8	C12	1.515673
C8	C11	1.518338
C9	H19	1.089417
C9	H20	1.094575
C9	C13	1.516924
C10	C14	1.335339
C10	C16	1.486562
C11	H22	1.090542
C11	H24	1.090982
C11	H23	1.088848
C12	H26	1.089938
C12	H27	1.090678
C12	H25	1.089564
C13	H29	1.089268
C13	H28	1.089644
C13	H30	1.091628
C14	C15	1.470955
C14	H31	1.081731
C16	H34	1.091633
C16	H32	1.083100
C16	H33	1.092556
C17	H35	1.091148
C17	H36	1.087508
C17	H37	1.091522

Total SCF energy

	Value	Units
Total Energy	-1488.51094533	Eh
Nuclear Repulsion	1588.23047352	Eh
Electronic Energy	-3076.74141885	Eh
One Electron Energy	-5201.71837477	Eh
Two Electron Energy	2124.97695592	Eh
Potential Energy	-2972.31650687	Eh
Kinetic Energy	1483.80556154	Eh
Virial Ratio	2.00317116
Dispersion correction	-0.015873533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.86304	-10.60079	-0.73775
y	1.06167	-1.60037	-0.53870
z	-4.51042	4.33365	-0.17677
μ [Debye]			2.36499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51094533	Eh
Final Single Point Energy	-1488.52681886
Nuclear Repulsion	1588.23047352	Eh
Dispersion correction	-0.015873533	Eh

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