Propetamphos_CONF179_water

Title:	Propetamphos_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394648
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_CONF179_water
S	-3.950984	-0.791598	-0.042422
P	-2.126292	-0.262552	-0.331771
O	-1.156451	-1.261033	0.539918
O	3.034425	0.422385	-0.503593
O	-1.506578	-0.519796	-1.787287
O	3.039354	-0.619063	1.478014
N	-1.802227	1.312539	-0.004070
C	4.451431	0.701585	-0.436823
C	-2.412116	2.028078	1.113994
C	0.146564	-1.118972	0.918716
C	4.675817	1.960318	-1.245938
C	5.230452	-0.482045	-0.975175
C	-1.915512	1.590256	2.478696
C	1.032144	-0.448552	0.163848
C	2.447701	-0.252110	0.483675
C	0.365248	-1.816915	2.211396
C	-2.140892	0.044408	-2.940696
H	4.730262	0.887998	0.602092
H	-3.492822	1.907096	1.046382
H	-2.205056	3.085717	0.956752
H	-0.886768	1.652946	-0.271616
H	4.391003	1.824106	-2.290267
H	5.732937	2.223591	-1.219794
H	4.115232	2.802246	-0.839154
H	6.297941	-0.265575	-0.931465
H	4.971851	-0.682258	-2.015943
H	5.054536	-1.387145	-0.394134
H	-0.831303	1.679533	2.554157
H	-2.358099	2.213823	3.256112
H	-2.191331	0.556248	2.690539
H	0.724609	-0.031387	-0.785152
H	1.409717	-1.881303	2.485507
H	-0.047449	-2.825355	2.158727
H	-0.172889	-1.291681	3.003937
H	-2.027718	1.127346	-2.961038
H	-1.648451	-0.383817	-3.809082
H	-3.200799	-0.209609	-2.968696

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	1.921747
P2	O3	1.642376
P2	O5	1.602731
P2	N7	1.641133
O3	C10	1.364374
O4	C15	1.331873
O4	C8	1.445793
O5	C17	1.432143
O6	C15	1.213844
N7	C9	1.460831
N7	H21	1.012681
C8	H18	1.091715
C8	C11	1.513085
C8	C12	1.515809
C9	C13	1.516811
C9	H20	1.089128
C9	H19	1.089557
C10	C14	1.342960
C10	C16	1.485250
C11	H23	1.089724
C11	H24	1.090216
C11	H22	1.091007
C12	H25	1.090093
C12	H26	1.090944
C12	H27	1.089845
C13	H28	1.090493
C13	H29	1.090456
C13	H30	1.090929
C14	C15	1.464473
C14	H31	1.081298
C16	H33	1.090891
C16	H32	1.081757
C16	H34	1.092512
C17	H35	1.089026
C17	H36	1.086264
C17	H37	1.090280

Solvation input


CPCM Dielectric	-0.03285348Eh
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	-1488.52118406	Eh
Nuclear Repulsion	1612.35210443	Eh
Electronic Energy	-3100.87328848	Eh
One Electron Energy	-5249.57116817	Eh
Two Electron Energy	2148.69787969	Eh
Potential Energy	-2972.25393319	Eh
Kinetic Energy	1483.73274913	Eh
Virial Ratio	2.00322729
Dispersion correction	-0.017246853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.41141	-18.04364	1.36777
y	11.14192	-8.93867	2.20325
z	0.19548	-1.24277	-1.04728
μ [Debye]			7.10881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52118406	Eh
Final Single Point Energy	-1488.53843091
CPCM Dielectric	-0.03285348	Eh
Nuclear Repulsion	1612.35210443	Eh
Dispersion correction	-0.017246853	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License