Propetamphos_CONF158_gas

Title:	Propetamphos_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395055
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_CONF158_gas
S	-1.653198	-0.352582	2.463422
P	-2.021502	-0.350685	0.586828
O	-1.208779	-1.408197	-0.360812
O	2.985254	0.422860	0.417465
O	-3.453963	-0.889848	0.109532
O	2.996894	-0.989088	-1.319260
N	-1.851137	1.135245	-0.113729
C	4.385116	0.700440	0.264186
C	-1.901173	1.368617	-1.549029
C	0.102835	-1.353001	-0.712040
C	4.863110	1.212381	1.608868
C	4.611034	1.709998	-0.847928
C	-2.386026	2.773942	-1.852921
C	0.987507	-0.577402	-0.066632
C	2.405855	-0.440123	-0.422496
C	0.348179	-2.260811	-1.866681
C	-4.608117	-0.459101	0.818682
H	4.907472	-0.228365	0.019379
H	-2.586289	0.643962	-1.990077
H	-0.921132	1.199337	-2.007710
H	-1.321777	1.802536	0.425941
H	5.933007	1.416830	1.568453
H	4.691824	0.480850	2.398149
H	4.356062	2.137933	1.884806
H	4.079004	2.640699	-0.644305
H	4.288448	1.325120	-1.813621
H	5.673519	1.943963	-0.924220
H	-3.381486	2.940788	-1.442958
H	-1.717017	3.526809	-1.432773
H	-2.426383	2.939343	-2.929122
H	0.678943	-0.022199	0.809460
H	-0.247896	-1.943729	-2.724487
H	0.022313	-3.269948	-1.608800
H	1.392393	-2.286099	-2.150831
H	-4.725857	0.625596	0.771770
H	-5.462939	-0.929796	0.339527
H	-4.564566	-0.764521	1.864743

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	1.912395
P2	O3	1.636115
P2	O5	1.603263
P2	N7	1.651603
O3	C10	1.358948
O4	C15	1.336405
O4	C8	1.435325
O5	C17	1.421446
O6	C15	1.206182
N7	H21	1.008337
N7	C9	1.455009
C8	C11	1.516157
C8	C12	1.518896
C8	H18	1.093373
C9	H19	1.090428
C9	H20	1.095228
C9	C13	1.517357
C10	C16	1.489130
C10	C14	1.341920
C11	H23	1.089698
C11	H22	1.090006
C11	H24	1.090819
C12	H27	1.090612
C12	H25	1.091202
C12	H26	1.088465
C13	H28	1.089425
C13	H30	1.089585
C13	H29	1.091286
C14	C15	1.468740
C14	H31	1.082127
C16	H33	1.091352
C16	H34	1.082480
C16	H32	1.091640
C17	H37	1.090606
C17	H35	1.092076
C17	H36	1.087136

Total SCF energy

	Value	Units
Total Energy	-1488.51287486	Eh
Nuclear Repulsion	1609.50456770	Eh
Electronic Energy	-3098.01744256	Eh
One Electron Energy	-5243.81079883	Eh
Two Electron Energy	2145.79335626	Eh
Potential Energy	-2972.31377185	Eh
Kinetic Energy	1483.80089699	Eh
Virial Ratio	2.00317561
Dispersion correction	-0.016614323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.37080	-10.95269	-0.58189
y	13.95077	-12.79558	1.15519
z	-10.36391	9.52962	-0.83429
μ [Debye]			3.91230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51287486	Eh
Final Single Point Energy	-1488.52948918
Nuclear Repulsion	1609.5045677	Eh
Dispersion correction	-0.016614323	Eh

Report data

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