Propetamphos_CONF171_octanol

Title:	Propetamphos_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394865
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_CONF171_octanol
S	-1.184565	1.892933	1.237287
P	-2.045855	0.506352	0.220247
O	-1.106672	-0.787194	-0.147686
O	3.340947	-0.205001	0.762951
O	-3.223682	-0.298160	0.952844
O	3.036283	-0.571527	-1.423741
N	-2.683442	1.007805	-1.197864
C	4.769286	-0.051516	0.612296
C	-3.475765	0.192345	-2.112449
C	0.136859	-0.698392	-0.724049
C	5.440175	-1.410332	0.611876
C	5.220993	0.820645	1.764201
C	-4.969979	0.405023	-1.962887
C	1.180269	-0.541881	0.099713
C	2.588720	-0.454781	-0.304228
C	0.104374	-0.838240	-2.201563
C	-2.995755	-0.971198	2.192513
H	4.973756	0.462052	-0.329987
H	-3.223777	-0.856812	-1.956405
H	-3.163220	0.431239	-3.130644
H	-2.773416	2.009329	-1.305153
H	6.519952	-1.284620	0.520911
H	5.113082	-2.030904	-0.222554
H	5.244161	-1.948671	1.540956
H	5.023043	0.350244	2.729380
H	4.727807	1.793254	1.745766
H	6.295188	0.995020	1.692512
H	-5.320279	0.109248	-0.973580
H	-5.237592	1.451412	-2.119303
H	-5.510943	-0.187898	-2.702566
H	0.981773	-0.458909	1.160462
H	-0.418487	0.012141	-2.645499
H	-0.452423	-1.736570	-2.476854
H	1.094557	-0.897874	-2.637571
H	-3.972050	-1.220561	2.602734
H	-2.427216	-1.890419	2.044553
H	-2.468552	-0.331173	2.901985

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	1.923226
P2	N7	1.633711
P2	O5	1.603501
P2	O3	1.640336
O3	C10	1.373481
O4	C8	1.444440
O4	C15	1.329326
O5	C17	1.428884
O6	C15	1.211302
N7	H21	1.011265
N7	C9	1.459183
C8	H18	1.092455
C8	C12	1.513800
C8	C11	1.515412
C9	H20	1.091547
C9	C13	1.516666
C9	H19	1.090219
C10	C16	1.484473
C10	C14	1.338575
C11	H23	1.090125
C11	H22	1.090870
C11	H24	1.091522
C12	H27	1.090615
C12	H25	1.091802
C12	H26	1.090661
C13	H28	1.090377
C13	H29	1.091335
C13	H30	1.091477
C14	H31	1.082346
C14	C15	1.467818
C16	H32	1.092525
C16	H34	1.083569
C16	H33	1.092156
C17	H37	1.091295
C17	H35	1.087941
C17	H36	1.090915

Solvation input


CPCM Dielectric	-0.02486407Eh
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	-1488.53095554	Eh
Nuclear Repulsion	1591.94966394	Eh
Electronic Energy	-3080.48061948	Eh
One Electron Energy	-5209.57850091	Eh
Two Electron Energy	2129.09788143	Eh
Potential Energy	-2972.25674101	Eh
Kinetic Energy	1483.72578548	Eh
Virial Ratio	2.00323858
Dispersion correction	-0.016717065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.89580	-8.01994	-1.12414
y	-6.25157	5.42938	-0.82219
z	-3.83965	3.32827	-0.51138
μ [Debye]			3.77111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53095554	Eh
Final Single Point Energy	-1488.5476726
CPCM Dielectric	-0.02486407	Eh
Nuclear Repulsion	1591.94966394	Eh
Dispersion correction	-0.016717065	Eh

Report data

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