Propetamphos_CONF570_water

Title:	Propetamphos_CONF570_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394507
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_CONF570_water
S	-3.301189	0.107147	2.238706
P	-2.299427	-0.073332	0.607716
O	-1.066276	-1.127951	0.862707
O	3.046846	0.707994	0.063089
O	-3.060155	-0.704577	-0.657866
O	2.754756	-1.118340	-1.197480
N	-1.683526	1.310534	-0.004018
C	4.341053	0.984204	-0.521295
C	-1.245074	1.544036	-1.377528
C	0.056136	-1.229159	0.070677
C	5.406428	0.137337	0.146466
C	4.577947	2.466416	-0.332372
C	-0.131226	2.569025	-1.418101
C	1.073426	-0.409261	0.360896
C	2.353565	-0.348309	-0.350685
C	-0.051469	-2.282320	-0.969510
C	-3.702218	-1.978725	-0.574817
H	4.300565	0.759129	-1.589115
H	-2.084298	1.882311	-1.990457
H	-0.897673	0.607982	-1.813145
H	-1.880460	2.140081	0.537705
H	5.234993	-0.929361	0.006373
H	5.456812	0.343031	1.216742
H	6.379102	0.372760	-0.285787
H	4.623831	2.734358	0.724223
H	3.796754	3.060363	-0.807927
H	5.527940	2.742632	-0.788271
H	0.750723	2.223290	-0.878614
H	0.157637	2.764723	-2.450275
H	-0.449884	3.515197	-0.977975
H	0.944132	0.299387	1.168647
H	-0.359839	-3.222694	-0.509757
H	0.879178	-2.443517	-1.498737
H	-0.820404	-2.013572	-1.697355
H	-4.431174	-1.996279	0.236046
H	-4.217608	-2.131642	-1.519369
H	-2.981604	-2.782882	-0.429362

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	1.922558
P2	N7	1.633597
P2	O3	1.642529
P2	O5	1.605888
O3	C10	1.377448
O4	C8	1.446640
O4	C15	1.329520
O5	C17	1.429194
O6	C15	1.212833
N7	H21	1.010146
N7	C9	1.460580
C8	C12	1.512866
C8	H18	1.092034
C8	C11	1.515953
C9	H20	1.089333
C9	H19	1.092890
C9	C13	1.514234
C10	C14	1.338409
C10	C16	1.484155
C11	H22	1.089431
C11	H23	1.091027
C11	H24	1.090120
C12	H27	1.089324
C12	H25	1.091005
C12	H26	1.090499
C13	H30	1.091098
C13	H29	1.089552
C13	H28	1.090144
C14	H31	1.082294
C14	C15	1.465885
C16	H34	1.092357
C16	H32	1.091223
C16	H33	1.082668
C17	H35	1.090497
C17	H37	1.089546
C17	H36	1.086825

Solvation input


CPCM Dielectric	-0.03191792Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.51993585	Eh
Nuclear Repulsion	1623.54683774	Eh
Electronic Energy	-3112.06677359	Eh
One Electron Energy	-5271.91971666	Eh
Two Electron Energy	2159.85294307	Eh
Potential Energy	-2972.25664633	Eh
Kinetic Energy	1483.73671048	Eh
Virial Ratio	2.00322377
Dispersion correction	-0.018756546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.95571	-20.22358	0.73213
y	6.89382	-6.12931	0.76450
z	-13.30613	11.43272	-1.87342
μ [Debye]			5.46939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51993585	Eh
Final Single Point Energy	-1488.5386924
CPCM Dielectric	-0.03191792	Eh
Nuclear Repulsion	1623.54683774	Eh
Dispersion correction	-0.018756546	Eh

Report data

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