Propetamphos_CONF122_gas

Title:	Propetamphos_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395072
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_CONF122_gas
S	-2.375803	-0.124738	1.822813
P	-2.147344	0.019867	-0.073742
O	-0.617013	0.143048	-0.615473
O	3.885133	0.452180	-0.080787
O	-2.621127	-1.229474	-0.972086
O	3.203807	-1.625981	0.392814
N	-2.907207	1.299399	-0.779764
C	5.256119	0.104208	0.163617
C	-3.239683	2.550425	-0.118175
C	0.471855	-0.594178	-0.232214
C	5.971872	1.402126	0.481436
C	5.850851	-0.598919	-1.044212
C	-4.679801	2.950469	-0.381663
C	1.631259	0.076486	-0.234013
C	2.951582	-0.493556	0.063100
C	0.243201	-2.031127	0.074971
C	-3.899853	-1.800439	-0.726109
H	5.305867	-0.561663	1.029247
H	-2.556577	3.341978	-0.437913
H	-3.082342	2.411988	0.950697
H	-2.880850	1.336669	-1.788987
H	5.937258	2.092258	-0.362638
H	7.019469	1.201781	0.706119
H	5.533175	1.897471	1.347307
H	5.342911	-1.538402	-1.254723
H	6.901389	-0.826243	-0.859625
H	5.796648	0.034509	-1.930971
H	-4.872642	3.089702	-1.446548
H	-5.364509	2.189084	-0.010060
H	-4.912396	3.890658	0.118467
H	1.608946	1.128296	-0.487241
H	-0.259871	-2.520574	-0.759370
H	-0.398081	-2.133884	0.952612
H	1.179580	-2.537707	0.273685
H	-4.022731	-2.616802	-1.433761
H	-3.968739	-2.187451	0.291297
H	-4.698175	-1.071475	-0.880721

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	1.915731
P2	N7	1.647137
P2	O3	1.628054
P2	O5	1.610076
O3	C10	1.369680
O4	C8	1.435416
O4	C15	1.336652
O5	C17	1.421846
O6	C15	1.206116
N7	C9	1.453722
N7	H21	1.010255
C8	C11	1.515883
C8	H18	1.093240
C8	C12	1.518863
C9	H20	1.089224
C9	C13	1.517696
C9	H19	1.093354
C10	C16	1.487100
C10	C14	1.339407
C11	H23	1.089991
C11	H24	1.089750
C11	H22	1.090844
C12	H27	1.091105
C12	H26	1.090586
C12	H25	1.088552
C13	H28	1.091125
C13	H30	1.090039
C13	H29	1.089321
C14	H31	1.082094
C14	C15	1.468495
C16	H32	1.090305
C16	H34	1.083013
C16	H33	1.091813
C17	H37	1.092067
C17	H35	1.087345
C17	H36	1.090706

Total SCF energy

	Value	Units
Total Energy	-1488.51185193	Eh
Nuclear Repulsion	1562.94243846	Eh
Electronic Energy	-3051.45429040	Eh
One Electron Energy	-5151.03805937	Eh
Two Electron Energy	2099.58376897	Eh
Potential Energy	-2972.30798995	Eh
Kinetic Energy	1483.79613802	Eh
Virial Ratio	2.00317814
Dispersion correction	-0.015526175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.35909	-9.15151	-0.79241
y	5.90749	-5.20351	0.70399
z	-5.32628	4.11614	-1.21015
μ [Debye]			4.08903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51185193	Eh
Final Single Point Energy	-1488.52737811
Nuclear Repulsion	1562.94243846	Eh
Dispersion correction	-0.015526175	Eh

Report data

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