Propetamphos_CONF181_octanol

Title:	Propetamphos_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394857
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_CONF181_octanol
S	-1.216017	2.561234	0.320537
P	-1.877329	0.804386	-0.100533
O	-1.082841	-0.036368	-1.256445
O	3.039669	-0.321974	0.842559
O	-1.772909	-0.288100	1.069069
O	3.054513	-1.335020	-1.151309
N	-3.418590	0.805342	-0.657961
C	4.425659	-0.640477	1.089735
C	-4.101022	-0.296855	-1.339783
C	0.192668	-0.504935	-1.295064
C	4.596986	-0.622304	2.593290
C	5.324517	0.361357	0.392584
C	-4.179332	-1.577154	-0.532363
C	1.079249	-0.244517	-0.321249
C	2.470153	-0.702556	-0.298684
C	0.386099	-1.290594	-2.541260
C	-2.316320	0.013708	2.355246
H	4.632047	-1.646215	0.716458
H	-3.644536	-0.497225	-2.313031
H	-5.111354	0.060225	-1.536837
H	-3.747576	1.725033	-0.916198
H	4.393412	0.365639	3.010511
H	5.623649	-0.886595	2.847807
H	3.940538	-1.345109	3.079509
H	6.368137	0.129796	0.609404
H	5.128862	1.376752	0.742186
H	5.204751	0.340248	-0.690545
H	-4.610074	-1.401309	0.454023
H	-4.823123	-2.286246	-1.054494
H	-3.209598	-2.057452	-0.407395
H	0.788572	0.357217	0.528958
H	-0.359547	-2.087008	-2.594908
H	1.372423	-1.731400	-2.609348
H	0.231441	-0.648053	-3.411032
H	-1.807938	0.867155	2.805661
H	-3.385715	0.222743	2.297113
H	-2.159486	-0.863931	2.977442

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	1.923837
P2	O3	1.635302
P2	N7	1.638967
P2	O5	1.603870
O3	C10	1.359400
O4	C15	1.331025
O4	C8	1.443436
O5	C17	1.428508
O6	C15	1.211799
N7	H21	1.010322
N7	C9	1.464730
C8	C11	1.513394
C8	H18	1.092447
C8	C12	1.515796
C9	C13	1.515660
C9	H19	1.093499
C9	H20	1.089544
C10	C14	1.342445
C10	C16	1.485826
C11	H22	1.091580
C11	H24	1.090770
C11	H23	1.090259
C12	H25	1.090768
C12	H27	1.089935
C12	H26	1.091572
C13	H28	1.090604
C13	H30	1.089352
C13	H29	1.090825
C14	H31	1.081401
C14	C15	1.464556
C16	H33	1.082488
C16	H34	1.092374
C16	H32	1.092310
C17	H35	1.090733
C17	H36	1.091183
C17	H37	1.087187

Solvation input


CPCM Dielectric	-0.02485904Eh
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	-1488.53011896	Eh
Nuclear Repulsion	1608.16745356	Eh
Electronic Energy	-3096.69757252	Eh
One Electron Energy	-5242.04536559	Eh
Two Electron Energy	2145.34779307	Eh
Potential Energy	-2972.27595538	Eh
Kinetic Energy	1483.74583642	Eh
Virial Ratio	2.00322446
Dispersion correction	-0.016764948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.86803	-7.78044	-1.91241
y	-10.86743	9.93570	-0.93173
z	4.59111	-4.18966	0.40146
μ [Debye]			5.50262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53011896	Eh
Final Single Point Energy	-1488.54688391
CPCM Dielectric	-0.02485904	Eh
Nuclear Repulsion	1608.16745356	Eh
Dispersion correction	-0.016764948	Eh

Report data

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