Propetamphos_CONF251_gas

Title:	Propetamphos_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395013
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_CONF251_gas
S	-2.627147	-2.060320	-0.631008
P	-2.093795	-0.293167	-0.115941
O	-0.958949	-0.155813	1.037809
O	3.396124	0.573633	-0.204291
O	-1.380914	0.602184	-1.248470
O	3.133390	-1.515436	0.559565
N	-3.319981	0.628122	0.472405
C	4.796478	0.365737	-0.439472
C	-3.207950	2.000178	0.940315
C	0.288982	-0.735650	0.956963
C	5.580153	0.466689	0.857450
C	5.214900	1.420637	-1.444993
C	-4.125684	2.943994	0.182560
C	1.271122	-0.008456	0.416791
C	2.672232	-0.435748	0.287941
C	0.338722	-2.089575	1.565434
C	-1.937306	0.633120	-2.555304
H	4.939482	-0.628880	-0.870774
H	-2.173402	2.323697	0.827676
H	-3.420867	2.041019	2.011704
H	-4.166867	0.130843	0.694862
H	5.434734	1.440752	1.327134
H	6.645371	0.350146	0.654637
H	5.292742	-0.308965	1.564458
H	4.640992	1.341987	-2.368088
H	6.268479	1.297678	-1.695257
H	5.082042	2.426239	-1.043662
H	-4.032885	3.960513	0.565921
H	-3.878050	2.958309	-0.878796
H	-5.171615	2.649681	0.279609
H	1.036474	0.979527	0.044460
H	1.346969	-2.483155	1.604144
H	-0.289242	-2.771437	0.987862
H	-0.077063	-2.052282	2.573759
H	-2.949216	1.044645	-2.548794
H	-1.297769	1.276014	-3.155527
H	-1.965670	-0.364594	-2.994578

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	1.916400
P2	O3	1.624155
P2	N7	1.642698
P2	O5	1.610116
O3	C10	1.378433
O4	C8	1.435104
O4	C15	1.336100
O5	C17	1.420684
O6	C15	1.205061
N7	H21	1.006970
N7	C9	1.453970
C8	C12	1.516233
C8	C11	1.518665
C8	H18	1.093496
C9	H19	1.089790
C9	H20	1.093104
C9	C13	1.518953
C10	C16	1.485202
C10	C14	1.336112
C11	H22	1.091123
C11	H23	1.090598
C11	H24	1.088166
C12	H26	1.089853
C12	H27	1.090850
C12	H25	1.089798
C13	H28	1.090361
C13	H29	1.089956
C13	H30	1.090876
C14	C15	1.470473
C14	H31	1.081573
C16	H34	1.091324
C16	H32	1.083035
C16	H33	1.092183
C17	H35	1.092409
C17	H37	1.090504
C17	H36	1.087469

Total SCF energy

	Value	Units
Total Energy	-1488.51230137	Eh
Nuclear Repulsion	1588.57888275	Eh
Electronic Energy	-3077.09118413	Eh
One Electron Energy	-5202.29418703	Eh
Two Electron Energy	2125.20300291	Eh
Potential Energy	-2972.31110116	Eh
Kinetic Energy	1483.79879978	Eh
Virial Ratio	2.00317664
Dispersion correction	-0.016171493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.69168	-12.12953	-0.43785
y	15.20265	-13.42378	1.77887
z	-1.62696	1.51263	-0.11432
μ [Debye]			4.66554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51230137	Eh
Final Single Point Energy	-1488.52847287
Nuclear Repulsion	1588.57888275	Eh
Dispersion correction	-0.016171493	Eh

Report data

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