Propetamphos_CONF10_gas

Title:	Propetamphos_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395085
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_CONF10_gas
S	-2.448943	0.007171	1.898868
P	-2.305817	-0.160909	-0.003129
O	-0.809625	-0.056006	-0.639265
O	3.695843	0.519634	-0.431711
O	-2.753478	-1.559084	-0.659292
O	3.154519	-1.546634	0.234840
N	-3.156754	0.964390	-0.864105
C	5.095672	0.258777	-0.246399
C	-3.392380	2.315825	-0.369832
C	0.336506	-0.684569	-0.233967
C	5.477041	0.409781	1.215682
C	5.831247	1.240671	-1.136420
C	-2.174315	3.223118	-0.417779
C	1.459766	0.019391	-0.427365
C	2.823652	-0.456030	-0.159893
C	0.196221	-2.060777	0.311563
C	-4.009822	-2.119025	-0.297329
H	5.313164	-0.761907	-0.572161
H	-3.759628	2.234161	0.652726
H	-4.208171	2.735706	-0.961297
H	-3.064047	0.897252	-1.869046
H	5.250132	1.414116	1.576905
H	6.548361	0.245092	1.336575
H	4.959410	-0.312850	1.843900
H	5.548525	1.120672	-2.181788
H	6.906039	1.075176	-1.060451
H	5.630223	2.271706	-0.842905
H	-2.434137	4.228369	-0.084678
H	-1.384916	2.851084	0.235319
H	-1.770304	3.301205	-1.427953
H	1.369197	1.021835	-0.825066
H	-0.314185	-2.702111	-0.407682
H	-0.403434	-2.046783	1.223835
H	1.165056	-2.487407	0.539369
H	-4.092594	-3.070236	-0.817375
H	-4.069883	-2.286566	0.778819
H	-4.834134	-1.470969	-0.601749

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	1.914766
P2	O5	1.608056
P2	O3	1.629191
P2	N7	1.652777
O3	C10	1.368566
O4	C8	1.435935
O4	C15	1.336609
O5	C17	1.422305
O6	C15	1.206111
N7	H21	1.011439
N7	C9	1.458150
C8	C11	1.518527
C8	C12	1.515693
C8	H18	1.093261
C9	H19	1.089571
C9	C13	1.519593
C9	H20	1.091625
C10	C14	1.339655
C10	C16	1.487021
C11	H22	1.091173
C11	H24	1.088483
C11	H23	1.090626
C12	H26	1.090109
C12	H27	1.090686
C12	H25	1.089553
C13	H30	1.090768
C13	H28	1.090410
C13	H29	1.089999
C14	C15	1.468929
C14	H31	1.082249
C16	H32	1.090476
C16	H34	1.082843
C16	H33	1.091798
C17	H36	1.090767
C17	H37	1.091851
C17	H35	1.087245

Total SCF energy

	Value	Units
Total Energy	-1488.51210491	Eh
Nuclear Repulsion	1580.66781788	Eh
Electronic Energy	-3069.17992279	Eh
One Electron Energy	-5186.48196079	Eh
Two Electron Energy	2117.30203800	Eh
Potential Energy	-2972.30428797	Eh
Kinetic Energy	1483.79218307	Eh
Virial Ratio	2.00318099
Dispersion correction	-0.016121168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.06914	-13.79525	-0.72611
y	7.81887	-7.29888	0.51999
z	-3.33587	2.14823	-1.18764
μ [Debye]			3.77704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51210491	Eh
Final Single Point Energy	-1488.52822608
Nuclear Repulsion	1580.66781788	Eh
Dispersion correction	-0.016121168	Eh

Report data

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