Propetamphos_CONF319_octanol

Title:	Propetamphos_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394799
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_CONF319_octanol
S	-1.300665	1.280441	1.396613
P	-1.989040	0.124899	0.020828
O	-0.911166	-0.363065	-1.105252
O	3.474706	0.314107	0.095513
O	-2.501777	-1.321773	0.492254
O	3.068495	-1.854074	-0.269097
N	-3.233296	0.737253	-0.853096
C	4.863236	0.060231	0.406785
C	-3.400791	2.143443	-1.198901
C	0.293417	-0.981930	-0.872184
C	5.000023	-0.426170	1.836371
C	5.594395	1.363611	0.170763
C	-4.860897	2.546502	-1.158930
C	1.322988	-0.221406	-0.480623
C	2.683671	-0.706918	-0.218242
C	0.248095	-2.433700	-1.180257
C	-3.468058	-1.419799	1.540212
H	5.246206	-0.697210	-0.281130
H	-2.979734	2.344774	-2.187339
H	-2.830999	2.737525	-0.485103
H	-3.683906	0.091750	-1.491290
H	6.054521	-0.577161	2.070686
H	4.490390	-1.374999	2.002064
H	4.603319	0.306671	2.541395
H	5.235251	2.153644	0.832490
H	5.490837	1.702458	-0.860890
H	6.657632	1.224145	0.366283
H	-4.967904	3.597357	-1.429913
H	-5.457944	1.963917	-1.862681
H	-5.280423	2.408898	-0.161737
H	1.155601	0.838755	-0.341398
H	1.229231	-2.892461	-1.185393
H	-0.214880	-2.586748	-2.157143
H	-0.372115	-2.955641	-0.447704
H	-3.653028	-2.479152	1.700418
H	-3.094156	-0.979350	2.465378
H	-4.404311	-0.933111	1.264136

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	1.924038
P2	N7	1.639175
P2	O5	1.605616
P2	O3	1.633394
O3	C10	1.374167
O4	C8	1.445461
O4	C15	1.329162
O5	C17	1.428819
O6	C15	1.211050
N7	C9	1.457740
N7	H21	1.013418
C8	C12	1.512977
C8	C11	1.516250
C8	H18	1.092525
C9	C13	1.515244
C9	H19	1.093084
C9	H20	1.089543
C10	C14	1.338556
C10	C16	1.484789
C11	H22	1.090719
C11	H23	1.089705
C11	H24	1.091553
C12	H27	1.090024
C12	H26	1.090802
C12	H25	1.091338
C13	H30	1.090564
C13	H28	1.090495
C13	H29	1.091392
C14	H31	1.082286
C14	C15	1.468341
C16	H33	1.091822
C16	H32	1.083105
C16	H34	1.092573
C17	H36	1.090748
C17	H37	1.090712
C17	H35	1.087248

Solvation input


CPCM Dielectric	-0.02462740Eh
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	-1488.52929878	Eh
Nuclear Repulsion	1579.88244947	Eh
Electronic Energy	-3068.41174825	Eh
One Electron Energy	-5185.71421592	Eh
Two Electron Energy	2117.30246766	Eh
Potential Energy	-2972.26827295	Eh
Kinetic Energy	1483.73897417	Eh
Virial Ratio	2.00322855
Dispersion correction	-0.015547640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60426	-6.25646	-1.65220
y	3.03689	-3.03517	0.00171
z	-0.21493	-0.71407	-0.92900
μ [Debye]			4.81791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52929878	Eh
Final Single Point Energy	-1488.54484642
CPCM Dielectric	-0.0246274	Eh
Nuclear Repulsion	1579.88244947	Eh
Dispersion correction	-0.015547640	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License