Propetamphos_CONF38_octanol

Title:	Propetamphos_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394778
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_CONF38_octanol
S	-1.923410	0.128109	2.103978
P	-2.229449	-0.174042	0.229970
O	-1.332940	-1.388489	-0.430807
O	2.787078	0.623887	0.245996
O	-3.665785	-0.761775	-0.163805
O	3.004257	-1.387526	-0.708802
N	-2.011401	1.098841	-0.766313
C	4.210945	0.859373	0.226057
C	-1.867190	2.495905	-0.382072
C	0.016553	-1.482963	-0.545625
C	4.494018	1.835339	1.347985
C	4.627808	1.398286	-1.128750
C	-0.654036	3.133172	-1.030763
C	0.841897	-0.506466	-0.131977
C	2.301624	-0.513298	-0.249838
C	0.369326	-2.783536	-1.173644
C	-4.174643	-1.950619	0.445493
H	4.731152	-0.080112	0.427076
H	-1.781901	2.541748	0.702775
H	-2.772125	3.045655	-0.651636
H	-2.133180	0.930498	-1.758340
H	3.996509	2.793129	1.184779
H	5.566370	2.022793	1.406855
H	4.175057	1.439183	2.312843
H	4.108477	2.330532	-1.358796
H	4.433430	0.687997	-1.932363
H	5.698763	1.604997	-1.127042
H	0.268309	2.634412	-0.729622
H	-0.718251	3.098821	-2.119862
H	-0.582334	4.181768	-0.739109
H	0.434991	0.380945	0.331935
H	1.435648	-2.901935	-1.317838
H	-0.128178	-2.879319	-2.140860
H	0.010337	-3.602003	-0.545622
H	-5.235472	-1.997919	0.210010
H	-3.681940	-2.838502	0.047082
H	-4.053690	-1.926253	1.529791

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	1.922722
P2	O5	1.601109
P2	O3	1.647797
P2	N7	1.631060
O3	C10	1.357660
O4	C8	1.443346
O4	C15	1.332181
O5	C17	1.429521
O6	C15	1.211865
N7	H21	1.013552
N7	C9	1.456100
C8	C12	1.516477
C8	C11	1.513725
C8	H18	1.092546
C9	H19	1.089160
C9	H20	1.092610
C9	C13	1.516131
C10	C16	1.486724
C10	C14	1.343817
C11	H22	1.091565
C11	H23	1.090203
C11	H24	1.090700
C12	H27	1.090723
C12	H25	1.091654
C12	H26	1.089994
C13	H30	1.090760
C13	H29	1.091531
C13	H28	1.090948
C14	C15	1.464493
C14	H31	1.080872
C16	H32	1.082522
C16	H33	1.091875
C16	H34	1.092325
C17	H36	1.090790
C17	H37	1.091295
C17	H35	1.087680

Solvation input


CPCM Dielectric	-0.02484811Eh
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	-1488.53056629	Eh
Nuclear Repulsion	1616.05147992	Eh
Electronic Energy	-3104.58204621	Eh
One Electron Energy	-5257.61565482	Eh
Two Electron Energy	2153.03360861	Eh
Potential Energy	-2972.26660176	Eh
Kinetic Energy	1483.73603547	Eh
Virial Ratio	2.00323139
Dispersion correction	-0.016695018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.61956	-16.32385	-0.70430
y	10.30603	-9.62852	0.67752
z	-6.74596	5.32130	-1.42466
μ [Debye]			4.39129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53056629	Eh
Final Single Point Energy	-1488.54726131
CPCM Dielectric	-0.02484811	Eh
Nuclear Repulsion	1616.05147992	Eh
Dispersion correction	-0.016695018	Eh

Report data

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