Propetamphos_CONF583_octanol

Title:	Propetamphos_CONF583_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394735
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_CONF583_octanol
S	-3.683590	-0.387989	1.424091
P	-2.131836	-0.339238	0.292941
O	-0.924025	-1.171380	1.013579
O	3.229415	0.568863	0.120365
O	-2.179159	-1.144618	-1.095100
O	3.067406	-1.521056	-0.658838
N	-1.639298	1.159605	-0.160319
C	4.594167	0.702376	-0.331847
C	-1.740156	2.359115	0.659459
C	0.297360	-1.437524	0.441888
C	5.213473	1.784541	0.526057
C	4.625023	1.047806	-1.808359
C	-2.075741	3.568827	-0.189621
C	1.208552	-0.455897	0.425114
C	2.574769	-0.566177	-0.101314
C	0.420087	-2.849965	0.002245
C	-3.198556	-0.842984	-2.050457
H	5.119291	-0.240321	-0.160124
H	-0.810262	2.528493	1.209506
H	-2.522092	2.196552	1.401011
H	-0.939484	1.202136	-0.891615
H	5.178789	1.526404	1.585221
H	4.710923	2.743401	0.387097
H	6.260350	1.914375	0.252211
H	4.101153	1.985161	-2.004206
H	4.179746	0.267897	-2.425788
H	5.658997	1.170019	-2.133030
H	-3.025153	3.432667	-0.708722
H	-2.155654	4.458221	0.436170
H	-1.303560	3.760319	-0.937281
H	0.943504	0.502338	0.855242
H	1.418856	-3.098195	-0.335794
H	-0.282826	-3.057793	-0.806818
H	0.155417	-3.511608	0.829773
H	-3.145305	-1.608185	-2.821344
H	-4.189018	-0.869656	-1.592890
H	-3.039756	0.135387	-2.505226

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	1.920890
P2	N7	1.641514
P2	O5	1.605470
P2	O3	1.634193
O3	C10	1.374571
O4	C8	1.443908
O4	C15	1.328916
O5	C17	1.429287
O6	C15	1.210503
N7	H21	1.013086
N7	C9	1.456377
C8	C12	1.516694
C8	C11	1.513480
C8	H18	1.092667
C9	H19	1.093592
C9	H20	1.089839
C9	C13	1.515572
C10	C16	1.484364
C10	C14	1.339457
C11	H24	1.089862
C11	H22	1.090718
C11	H23	1.091457
C12	H27	1.090619
C12	H25	1.091527
C12	H26	1.089839
C13	H29	1.090423
C13	H30	1.091755
C13	H28	1.090591
C14	C15	1.468277
C14	H31	1.083270
C16	H34	1.092073
C16	H32	1.083249
C16	H33	1.091724
C17	H35	1.087490
C17	H36	1.091372
C17	H37	1.090524

Solvation input


CPCM Dielectric	-0.02687256Eh
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	-1488.52891683	Eh
Nuclear Repulsion	1595.12269517	Eh
Electronic Energy	-3083.65161200	Eh
One Electron Energy	-5215.07220227	Eh
Two Electron Energy	2131.42059027	Eh
Potential Energy	-2972.26907753	Eh
Kinetic Energy	1483.74016070	Eh
Virial Ratio	2.00322749
Dispersion correction	-0.016313885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.12522	-15.95821	1.16701
y	14.98937	-13.19532	1.79405
z	-10.22757	8.61695	-1.61062
μ [Debye]			6.80834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52891683	Eh
Final Single Point Energy	-1488.54523072
CPCM Dielectric	-0.02687256	Eh
Nuclear Repulsion	1595.12269517	Eh
Dispersion correction	-0.016313885	Eh

Report data

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