Propetamphos_CONF327_octanol

Title:	Propetamphos_CONF327_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394794
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_CONF327_octanol
S	-1.788623	0.822888	1.760144
P	-2.036248	-0.081836	0.077882
O	-0.857042	0.186767	-1.019322
O	3.259040	-0.183600	0.015098
O	-1.980310	-1.684822	0.106352
O	3.003571	-2.340405	-0.513619
N	-3.432062	0.257891	-0.712102
C	4.675835	-0.340608	0.261689
C	-4.082680	1.562273	-0.704941
C	0.487730	0.218107	-0.713942
C	4.903978	-0.897838	1.652711
C	5.286272	1.032536	0.081714
C	-3.458763	2.573627	-1.648496
C	1.125611	-0.956038	-0.631081
C	2.546124	-1.226151	-0.376234
C	0.988229	1.611085	-0.597682
C	-2.774401	-2.405649	1.051170
H	5.090745	-1.021690	-0.484917
H	-4.073358	1.940136	0.317458
H	-5.128703	1.397655	-0.965554
H	-3.617007	-0.303742	-1.535596
H	4.469905	-1.889566	1.776716
H	4.484700	-0.238136	2.414487
H	5.975169	-0.984172	1.839094
H	4.882639	1.750063	0.798403
H	5.120141	1.416592	-0.925503
H	6.363567	0.975259	0.238593
H	-4.038092	3.498066	-1.647649
H	-2.438904	2.821579	-1.350678
H	-3.432220	2.199033	-2.672968
H	0.552015	-1.856865	-0.808407
H	0.585733	2.209927	-1.416365
H	2.068125	1.686689	-0.613403
H	0.620353	2.053473	0.331831
H	-3.839069	-2.224551	0.896809
H	-2.567658	-3.461580	0.893953
H	-2.508657	-2.138164	2.074417

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	1.926097
P2	N7	1.639447
P2	O5	1.604214
P2	O3	1.632952
O3	C10	1.379366
O4	C8	1.446640
O4	C15	1.322234
O5	C17	1.429284
O6	C15	1.212310
N7	C9	1.457658
N7	H21	1.013794
C8	C11	1.515750
C8	H18	1.092448
C8	C12	1.513456
C9	H20	1.090496
C9	H19	1.090031
C9	C13	1.517368
C10	C16	1.484723
C10	C14	1.338796
C11	H24	1.090707
C11	H23	1.091468
C11	H22	1.089643
C12	H25	1.091516
C12	H27	1.090163
C12	H26	1.090681
C13	H30	1.091132
C13	H28	1.090968
C13	H29	1.091003
C14	H31	1.082565
C14	C15	1.468252
C16	H33	1.082653
C16	H32	1.091264
C16	H34	1.093176
C17	H36	1.087405
C17	H35	1.090936
C17	H37	1.090506

Solvation input


CPCM Dielectric	-0.02598393Eh
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	-1488.52820576	Eh
Nuclear Repulsion	1605.38413065	Eh
Electronic Energy	-3093.91233641	Eh
One Electron Energy	-5236.40411984	Eh
Two Electron Energy	2142.49178343	Eh
Potential Energy	-2972.26867499	Eh
Kinetic Energy	1483.74046923	Eh
Virial Ratio	2.00322680
Dispersion correction	-0.016945158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.21476	-10.32795	-1.11318
y	8.28736	-7.39259	0.89477
z	-1.30959	0.36120	-0.94839
μ [Debye]			4.35770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52820576	Eh
Final Single Point Energy	-1488.54515092
CPCM Dielectric	-0.02598393	Eh
Nuclear Repulsion	1605.38413065	Eh
Dispersion correction	-0.016945158	Eh

Report data

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