Propetamphos_CONF53_octanol

Title:	Propetamphos_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394747
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_CONF53_octanol
S	-1.077314	2.480399	-0.077617
P	-1.799651	0.702725	-0.186935
O	-1.038020	-0.318102	-1.219112
O	3.102076	-0.377899	0.870157
O	-1.710918	-0.217806	1.123809
O	3.142858	-1.487339	-1.070906
N	-3.353917	0.647984	-0.686395
C	4.494474	-0.651432	1.133193
C	-4.113104	-0.571360	-0.944546
C	0.257044	-0.729558	-1.253007
C	4.659296	-0.576308	2.636250
C	5.369387	0.348806	0.403358
C	-5.576957	-0.374755	-0.606878
C	1.135080	-0.420293	-0.284814
C	2.540605	-0.832376	-0.248250
C	0.486045	-1.524519	-2.487667
C	-2.240163	0.261195	2.361345
H	4.729194	-1.663578	0.795273
H	-3.700897	-1.377255	-0.337291
H	-4.004968	-0.873971	-1.989422
H	-3.683448	1.475329	-1.165100
H	5.693921	-0.792960	2.902790
H	4.027919	-1.306091	3.144715
H	4.417004	0.416869	3.018728
H	5.249812	0.288613	-0.678345
H	6.418075	0.149729	0.627518
H	5.148652	1.370053	0.719241
H	-6.013834	0.438180	-1.189770
H	-6.140094	-1.280666	-0.832870
H	-5.712567	-0.145718	0.450467
H	0.822587	0.181294	0.557317
H	-0.221659	-2.354901	-2.531462
H	1.491542	-1.920255	-2.549454
H	0.302288	-0.900430	-3.365170
H	-1.943967	-0.451000	3.127715
H	-1.835697	1.242694	2.613220
H	-3.328858	0.319103	2.327614

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	1.921938
P2	N7	1.633462
P2	O5	1.604151
P2	O3	1.639378
O3	C10	1.359278
O4	C15	1.331403
O4	C8	1.443184
O5	C17	1.428649
O6	C15	1.211795
N7	H21	1.011063
N7	C9	1.459386
C8	C11	1.513932
C8	H18	1.092576
C8	C12	1.516116
C9	H20	1.093175
C9	C13	1.515104
C9	H19	1.090018
C10	C16	1.486200
C10	C14	1.343127
C11	H24	1.091511
C11	H23	1.090760
C11	H22	1.090152
C12	H26	1.090700
C12	H25	1.089955
C12	H27	1.091536
C13	H30	1.090333
C13	H29	1.090353
C13	H28	1.091553
C14	H31	1.081084
C14	C15	1.465145
C16	H33	1.082335
C16	H34	1.092367
C16	H32	1.091924
C17	H36	1.091043
C17	H37	1.090756
C17	H35	1.087326

Solvation input


CPCM Dielectric	-0.02556132Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.53290572	Eh
Nuclear Repulsion	1591.15335764	Eh
Electronic Energy	-3079.68626336	Eh
One Electron Energy	-5208.00255163	Eh
Two Electron Energy	2128.31628827	Eh
Potential Energy	-2972.27723493	Eh
Kinetic Energy	1483.74432921	Eh
Virial Ratio	2.00322736
Dispersion correction	-0.015969810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.98734	-5.02492	-2.03758
y	-7.71444	6.86707	-0.84738
z	5.99393	-5.29915	0.69478
μ [Debye]			5.88057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53290572	Eh
Final Single Point Energy	-1488.54887553
CPCM Dielectric	-0.02556132	Eh
Nuclear Repulsion	1591.15335764	Eh
Dispersion correction	-0.015969810	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License