Propetamphos_CONF101_octanol

Title:	Propetamphos_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394905
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_CONF101_octanol
S	-2.653829	-0.884277	2.129140
P	-2.275884	-0.081936	0.420697
O	-0.709484	0.261785	0.105843
O	3.780921	0.545518	-0.345368
O	-2.583701	-0.961739	-0.884626
O	3.198219	-1.595373	-0.062088
N	-3.020302	1.355959	0.186084
C	5.181200	0.213925	-0.448073
C	-2.815495	2.211323	-0.979491
C	0.399010	-0.529374	0.072308
C	5.788684	0.089720	0.936019
C	5.818645	1.320165	-1.261342
C	-4.079287	2.975612	-1.317916
C	1.548887	0.151135	-0.070261
C	2.890863	-0.425993	-0.149682
C	0.212349	-1.998621	0.174190
C	-3.868928	-1.565521	-1.042768
H	5.285506	-0.732488	-0.983918
H	-2.526455	1.588250	-1.825869
H	-1.990694	2.907094	-0.803420
H	-3.314784	1.833420	1.027371
H	6.849550	-0.149222	0.850999
H	5.321761	-0.703038	1.520758
H	5.700091	1.025765	1.490395
H	5.732135	2.287710	-0.763592
H	5.368479	1.399941	-2.251748
H	6.879451	1.108999	-1.397961
H	-4.895864	2.299158	-1.571975
H	-4.402303	3.599814	-0.482771
H	-3.904775	3.631939	-2.170899
H	1.491849	1.230737	-0.139690
H	1.163625	-2.515510	0.188665
H	-0.365407	-2.371943	-0.672711
H	-0.334277	-2.256696	1.082553
H	-4.632999	-0.814572	-1.248073
H	-3.797175	-2.243125	-1.890284
H	-4.151951	-2.134444	-0.155831

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	1.924934
P2	N7	1.636076
P2	O3	1.634285
P2	O5	1.603955
O3	C10	1.362283
O4	C8	1.442665
O4	C15	1.332040
O5	C17	1.428765
O6	C15	1.212266
N7	C9	1.460191
N7	H21	1.011164
C8	C12	1.513773
C8	H18	1.092569
C8	C11	1.516633
C9	H20	1.093341
C9	H19	1.090009
C9	C13	1.515203
C10	C14	1.343739
C10	C16	1.484557
C11	H22	1.090760
C11	H23	1.090139
C11	H24	1.091495
C12	H27	1.090213
C12	H25	1.091505
C12	H26	1.090833
C13	H30	1.090321
C13	H28	1.090382
C13	H29	1.091529
C14	H31	1.083335
C14	C15	1.462971
C16	H34	1.091112
C16	H32	1.082733
C16	H33	1.091060
C17	H36	1.087465
C17	H35	1.090816
C17	H37	1.091069

Solvation input


CPCM Dielectric	-0.02394171Eh
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	-1488.53113260	Eh
Nuclear Repulsion	1562.57625564	Eh
Electronic Energy	-3051.10738825	Eh
One Electron Energy	-5150.52443568	Eh
Two Electron Energy	2099.41704743	Eh
Potential Energy	-2972.27277597	Eh
Kinetic Energy	1483.74164337	Eh
Virial Ratio	2.00322798
Dispersion correction	-0.015774925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.80417	-11.77304	-0.96887
y	8.61119	-7.03415	1.57704
z	-10.37484	8.74482	-1.63002
μ [Debye]			6.26888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5311326	Eh
Final Single Point Energy	-1488.54690753
CPCM Dielectric	-0.02394171	Eh
Nuclear Repulsion	1562.57625564	Eh
Dispersion correction	-0.015774925	Eh

Report data

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