Propetamphos_CONF235_octanol

Title:	Propetamphos_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394836
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_CONF235_octanol
S	-1.866029	-0.052876	2.359273
P	-2.141624	0.034163	0.459662
O	-1.014982	-0.752395	-0.447041
O	3.151401	-0.368687	-0.021981
O	-3.416275	-0.743463	-0.116516
O	2.813161	1.751932	0.606436
N	-2.242661	1.539135	-0.162133
C	4.587339	-0.241828	0.077651
C	-2.469115	1.884730	-1.561272
C	0.337223	-0.631630	-0.428154
C	5.148685	0.400781	-1.175649
C	5.117279	-1.644183	0.288903
C	-3.913547	2.235094	-1.865610
C	0.943926	0.432012	0.124870
C	2.380508	0.676781	0.247780
C	0.967796	-1.805835	-1.102680
C	-3.637782	-2.123819	0.185516
H	4.827978	0.371270	0.949320
H	-2.140388	1.055548	-2.188167
H	-1.818296	2.725996	-1.804985
H	-2.382161	2.280566	0.510117
H	6.235202	0.459888	-1.098214
H	4.776552	1.414142	-1.324786
H	4.909936	-0.189466	-2.062365
H	4.883609	-2.293997	-0.556536
H	4.710572	-2.095318	1.194886
H	6.201876	-1.612843	0.394167
H	-4.013446	2.549501	-2.905473
H	-4.574357	1.383102	-1.706144
H	-4.261106	3.057122	-1.237734
H	0.349440	1.239096	0.531385
H	1.802894	-1.516982	-1.734397
H	0.233822	-2.320338	-1.720516
H	1.339906	-2.520466	-0.366080
H	-2.985119	-2.764911	-0.408328
H	-3.478894	-2.328544	1.245487
H	-4.673690	-2.341041	-0.064255

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	1.921471
P2	O3	1.646240
P2	O5	1.600443
P2	N7	1.631496
O3	C10	1.357718
O4	C8	1.444970
O4	C15	1.326669
O5	C17	1.430270
O6	C15	1.213166
N7	C9	1.458872
N7	H21	1.010495
C8	C12	1.513956
C8	C11	1.516185
C8	H18	1.092521
C9	H19	1.090230
C9	C13	1.517155
C9	H20	1.091187
C10	C16	1.493775
C10	C14	1.343599
C11	H24	1.091631
C11	H22	1.090875
C11	H23	1.089782
C12	H27	1.090144
C12	H26	1.090751
C12	H25	1.091617
C13	H28	1.090938
C13	H29	1.089949
C13	H30	1.091217
C14	C15	1.462459
C14	H31	1.081690
C16	H32	1.086228
C16	H34	1.091670
C16	H33	1.088647
C17	H37	1.087509
C17	H36	1.091190
C17	H35	1.090696

Solvation input


CPCM Dielectric	-0.02744286Eh
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	-1488.52974353	Eh
Nuclear Repulsion	1605.25815276	Eh
Electronic Energy	-3093.78789629	Eh
One Electron Energy	-5235.89813489	Eh
Two Electron Energy	2142.11023860	Eh
Potential Energy	-2972.26214171	Eh
Kinetic Energy	1483.73239818	Eh
Virial Ratio	2.00323330
Dispersion correction	-0.017125523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.90354	-12.35318	-0.44964
y	-3.62723	2.47248	-1.15474
z	-14.63936	12.37953	-2.25983
μ [Debye]			6.55096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52974353	Eh
Final Single Point Energy	-1488.54686906
CPCM Dielectric	-0.02744286	Eh
Nuclear Repulsion	1605.25815276	Eh
Dispersion correction	-0.017125523	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License