Propetamphos_CONF305_octanol

Title:	Propetamphos_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394803
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_CONF305_octanol
S	-1.412400	1.488362	1.261044
P	-2.135073	0.018460	0.252426
O	-1.067918	-1.141615	-0.180611
O	3.292878	-0.114501	0.735484
O	-3.178708	-0.917790	1.030101
O	3.009699	-0.414328	-1.464448
N	-2.857936	0.408855	-1.167874
C	4.697322	0.186107	0.585286
C	-3.670238	1.602859	-1.373806
C	0.151968	-0.889452	-0.760368
C	5.496709	-1.100174	0.520229
C	5.073502	1.043461	1.774318
C	-3.596389	2.058380	-2.816473
C	1.178788	-0.662730	0.066188
C	2.563773	-0.397962	-0.338861
C	0.113568	-0.954510	-2.242317
C	-2.905231	-1.416090	2.340496
H	4.841475	0.759548	-0.333271
H	-3.293409	2.384828	-0.715189
H	-4.709795	1.418229	-1.089043
H	-3.118214	-0.377272	-1.753987
H	6.558744	-0.867051	0.434497
H	5.226154	-1.709654	-0.342146
H	5.356767	-1.697023	1.423241
H	4.479956	1.957718	1.811508
H	6.121610	1.333631	1.698621
H	4.942648	0.507242	2.715948
H	-4.208145	2.949453	-2.960388
H	-2.571876	2.300217	-3.101060
H	-3.967791	1.291370	-3.498668
H	0.982977	-0.657012	1.130751
H	-0.495770	-0.136780	-2.634850
H	-0.360974	-1.885847	-2.558176
H	1.098403	-0.895287	-2.689320
H	-3.842133	-1.802611	2.735598
H	-2.172257	-2.223591	2.308841
H	-2.541727	-0.625904	2.999379

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	1.923585
P2	N7	1.640790
P2	O5	1.603283
P2	O3	1.634660
O3	C10	1.373982
O4	C8	1.444087
O4	C15	1.328970
O5	C17	1.428365
O6	C15	1.210811
N7	C9	1.458728
N7	H21	1.014529
C8	H18	1.092411
C8	C12	1.513395
C8	C11	1.515840
C9	H19	1.089611
C9	H20	1.093552
C9	C13	1.514675
C10	C14	1.337519
C10	C16	1.483873
C11	H22	1.090695
C11	H24	1.091441
C11	H23	1.090118
C12	H26	1.090165
C12	H27	1.091476
C12	H25	1.090663
C13	H29	1.090459
C13	H28	1.090398
C13	H30	1.091620
C14	H31	1.082437
C14	C15	1.467089
C16	H33	1.091946
C16	H34	1.083152
C16	H32	1.092729
C17	H37	1.091172
C17	H35	1.087791
C17	H36	1.091014

Solvation input


CPCM Dielectric	-0.02476332Eh
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	-1488.52930442	Eh
Nuclear Repulsion	1587.68088891	Eh
Electronic Energy	-3076.21019334	Eh
One Electron Energy	-5201.09841930	Eh
Two Electron Energy	2124.88822597	Eh
Potential Energy	-2972.28152515	Eh
Kinetic Energy	1483.75222072	Eh
Virial Ratio	2.00321960
Dispersion correction	-0.015961727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.82681	-10.89492	-1.06811
y	1.27644	-2.11605	-0.83961
z	-4.56381	4.23567	-0.32815
μ [Debye]			3.55258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52930442	Eh
Final Single Point Energy	-1488.54526615
CPCM Dielectric	-0.02476332	Eh
Nuclear Repulsion	1587.68088891	Eh
Dispersion correction	-0.015961727	Eh

Report data

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