Propetamphos_CONF117_gas

Title:	Propetamphos_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395078
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_CONF117_gas
S	-3.147532	-0.686718	1.437108
P	-2.161555	0.063809	-0.026036
O	-0.600358	0.452108	0.204030
O	3.881131	0.201213	-0.467242
O	-1.955350	-0.883317	-1.314312
O	3.179045	-1.614872	0.636320
N	-2.778105	1.478382	-0.589841
C	5.242445	-0.251083	-0.438578
C	-3.849483	2.241389	0.032983
C	0.466798	-0.379036	0.411959
C	5.881165	0.080783	0.898440
C	5.939038	0.434435	-1.597462
C	-5.217515	1.916504	-0.539794
C	1.634263	0.091507	-0.046553
C	2.941183	-0.559893	0.102328
C	0.214988	-1.636688	1.163896
C	-3.059381	-1.636264	-1.797034
H	5.262122	-1.333747	-0.589202
H	-3.620303	3.301471	-0.089176
H	-3.840483	2.043733	1.104096
H	-2.353422	1.881598	-1.410939
H	5.855727	1.155193	1.086913
H	6.925347	-0.233893	0.898679
H	5.382690	-0.429804	1.720462
H	5.466193	0.188538	-2.548206
H	6.979030	0.112156	-1.648785
H	5.930107	1.519017	-1.481142
H	-5.256093	2.099780	-1.614317
H	-5.463198	0.869904	-0.359586
H	-5.988161	2.527641	-0.068811
H	1.630042	1.040750	-0.566139
H	-0.433719	-2.306736	0.597100
H	-0.298539	-1.419432	2.100620
H	1.143930	-2.153940	1.370695
H	-2.702203	-2.211010	-2.648209
H	-3.437902	-2.315038	-1.031832
H	-3.874245	-0.986270	-2.124500

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	1.917350
P2	O3	1.625128
P2	O5	1.612211
P2	N7	1.642871
O3	C10	1.368524
O4	C8	1.434771
O4	C15	1.336860
O5	C17	1.420857
O6	C15	1.206112
N7	H21	1.008534
N7	C9	1.455314
C8	C11	1.518458
C8	H18	1.093269
C8	C12	1.515978
C9	H19	1.091430
C9	H20	1.089235
C9	C13	1.518267
C10	C16	1.486777
C10	C14	1.339634
C11	H22	1.091112
C11	H24	1.088530
C11	H23	1.090567
C12	H26	1.089991
C12	H27	1.090838
C12	H25	1.089937
C13	H29	1.090049
C13	H28	1.090724
C13	H30	1.090508
C14	H31	1.082150
C14	C15	1.467831
C16	H33	1.090120
C16	H34	1.083166
C16	H32	1.091349
C17	H36	1.090663
C17	H35	1.087386
C17	H37	1.092579

Total SCF energy

	Value	Units
Total Energy	-1488.51032247	Eh
Nuclear Repulsion	1566.35823404	Eh
Electronic Energy	-3054.86855651	Eh
One Electron Energy	-5157.84461061	Eh
Two Electron Energy	2102.97605410	Eh
Potential Energy	-2972.31190968	Eh
Kinetic Energy	1483.80158721	Eh
Virial Ratio	2.00317343
Dispersion correction	-0.015798240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.24138	-9.60980	-0.36842
y	4.47722	-3.58193	0.89529
z	-6.43113	5.07901	-1.35213
μ [Debye]			4.22697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51032247	Eh
Final Single Point Energy	-1488.52612071
Nuclear Repulsion	1566.35823404	Eh
Dispersion correction	-0.015798240	Eh

Report data

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