Propetamphos_CONF242_gas

Title:	Propetamphos_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395018
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_CONF242_gas
S	-1.288176	2.594754	-0.122914
P	-1.901865	0.780315	-0.152297
O	-1.111240	-0.315092	-1.063625
O	3.223008	0.155957	0.576879
O	-1.836187	-0.022595	1.237096
O	2.845498	-1.795257	-0.459825
N	-3.440252	0.638312	-0.735204
C	4.602521	-0.171218	0.797770
C	-4.067502	-0.589074	-1.216947
C	0.145246	-0.822167	-0.914661
C	4.747809	-1.065727	2.016384
C	5.330418	1.148595	0.960222
C	-4.210790	-1.659409	-0.150063
C	1.098513	-0.184291	-0.223401
C	2.452217	-0.723073	-0.068969
C	0.275851	-2.125459	-1.636462
C	-2.279174	0.600459	2.433279
H	4.989513	-0.694966	-0.080371
H	-3.532932	-0.994232	-2.081279
H	-5.059732	-0.304970	-1.568874
H	-3.754512	1.485220	-1.181753
H	5.802239	-1.277200	2.198012
H	4.239596	-2.018202	1.876506
H	4.345643	-0.581165	2.907307
H	6.396952	0.969312	1.096896
H	4.968597	1.698126	1.830229
H	5.207118	1.781399	0.081739
H	-4.735099	-1.272511	0.723094
H	-4.786069	-2.495543	-0.547536
H	-3.248610	-2.049863	0.175746
H	0.903007	0.781459	0.223307
H	0.430645	-2.943748	-0.933903
H	1.131635	-2.127972	-2.307183
H	-0.625522	-2.327717	-2.211109
H	-2.090000	-0.101210	3.241923
H	-1.733897	1.526360	2.620564
H	-3.348082	0.819537	2.393909

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	1.915637
P2	O5	1.606048
P2	N7	1.651236
P2	O3	1.629578
O3	C10	1.363111
O4	C8	1.434884
O4	C15	1.335639
O5	C17	1.419608
O6	C15	1.207070
N7	H21	1.007680
N7	C9	1.460135
C8	C12	1.515959
C8	H18	1.093255
C8	C11	1.518642
C9	H19	1.094069
C9	H20	1.090453
C9	C13	1.518022
C10	C16	1.495535
C10	C14	1.339195
C11	H24	1.091000
C11	H22	1.090657
C11	H23	1.088602
C12	H25	1.090100
C12	H26	1.090785
C12	H27	1.089668
C13	H30	1.088300
C13	H28	1.089492
C13	H29	1.089977
C14	H31	1.081870
C14	C15	1.465145
C16	H33	1.087308
C16	H32	1.089563
C16	H34	1.087934
C17	H35	1.087213
C17	H36	1.090732
C17	H37	1.091838

Total SCF energy

	Value	Units
Total Energy	-1488.50991743	Eh
Nuclear Repulsion	1608.51143700	Eh
Electronic Energy	-3097.02135443	Eh
One Electron Energy	-5242.17557037	Eh
Two Electron Energy	2145.15421594	Eh
Potential Energy	-2972.30356473	Eh
Kinetic Energy	1483.79364729	Eh
Virial Ratio	2.00317852
Dispersion correction	-0.016781927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.64964	-7.80054	-1.15091
y	-10.76455	10.23440	-0.53015
z	6.91547	-6.60723	0.30824
μ [Debye]			3.31474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.50991743	Eh
Final Single Point Energy	-1488.52669936
Nuclear Repulsion	1608.511437	Eh
Dispersion correction	-0.016781927	Eh

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