Propetamphos_CONF69_octanol

Title:	Propetamphos_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394726
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_CONF69_octanol
S	-1.233930	2.141565	-0.354830
P	-1.856987	0.342991	-0.087512
O	-1.058143	-0.800577	-0.953163
O	3.197944	-0.080269	0.745506
O	-1.659751	-0.308211	1.362766
O	3.229613	-1.500079	-0.980947
N	-3.431297	0.080953	-0.447642
C	4.632642	-0.128343	0.893931
C	-4.184688	0.765363	-1.491251
C	0.269489	-1.081479	-1.030446
C	5.035213	-1.345763	1.702166
C	5.027778	1.169574	1.565799
C	-5.617982	0.999696	-1.060199
C	1.167497	-0.548667	-0.185375
C	2.612625	-0.788726	-0.218042
C	0.504067	-2.029469	-2.151367
C	-2.092795	0.390339	2.532556
H	5.091614	-0.174597	-0.096488
H	-4.157325	0.192005	-2.421615
H	-3.694979	1.718103	-1.690549
H	-3.801624	-0.825799	-0.181679
H	4.752570	-2.277476	1.212203
H	4.584576	-1.326625	2.696136
H	6.118763	-1.358874	1.827449
H	4.583504	1.262799	2.558496
H	4.729548	2.034108	0.971279
H	6.111382	1.207441	1.680913
H	-6.168632	1.511968	-1.849948
H	-6.134611	0.060198	-0.855352
H	-5.663359	1.615681	-0.161365
H	0.843913	0.134677	0.587280
H	0.202818	-1.565808	-3.093507
H	-0.115576	-2.918892	-2.019446
H	1.538697	-2.336536	-2.231839
H	-3.181020	0.388698	2.607705
H	-1.673589	-0.136296	3.387078
H	-1.731966	1.420099	2.537612

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	1.922115
P2	N7	1.636096
P2	O5	1.601959
P2	O3	1.641722
O3	C10	1.359222
O4	C8	1.443156
O4	C15	1.331516
O5	C17	1.429653
O6	C15	1.211908
N7	H21	1.014927
N7	C9	1.457784
C8	H18	1.092577
C8	C12	1.513977
C8	C11	1.515724
C9	H20	1.089609
C9	C13	1.514942
C9	H19	1.093190
C10	C14	1.343299
C10	C16	1.486666
C11	H24	1.090848
C11	H23	1.091520
C11	H22	1.089972
C12	H26	1.090786
C12	H27	1.090359
C12	H25	1.091567
C13	H28	1.090569
C13	H30	1.090596
C13	H29	1.091570
C14	H31	1.081046
C14	C15	1.465295
C16	H32	1.092410
C16	H34	1.082232
C16	H33	1.091986
C17	H35	1.090818
C17	H37	1.091159
C17	H36	1.087789

Solvation input


CPCM Dielectric	-0.02549279Eh
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	-1488.53110117	Eh
Nuclear Repulsion	1585.79066151	Eh
Electronic Energy	-3074.32176269	Eh
One Electron Energy	-5197.41386899	Eh
Two Electron Energy	2123.09210631	Eh
Potential Energy	-2972.26788498	Eh
Kinetic Energy	1483.73678381	Eh
Virial Ratio	2.00323125
Dispersion correction	-0.015467147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.52254	-5.42696	-1.90443
y	-2.00395	1.31317	-0.69079
z	5.55645	-4.60721	0.94925
μ [Debye]			5.68653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53110117	Eh
Final Single Point Energy	-1488.54656832
CPCM Dielectric	-0.02549279	Eh
Nuclear Repulsion	1585.79066151	Eh
Dispersion correction	-0.015467147	Eh

Report data

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