Propetamphos_CONF346_octanol

Title:	Propetamphos_CONF346_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394786
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_CONF346_octanol
S	-1.563148	0.509828	2.086928
P	-2.017731	-0.137092	0.339788
O	-1.172210	-1.433570	-0.203638
O	3.030079	0.531000	-0.146943
O	-3.467792	-0.818519	0.342209
O	3.144508	-1.669775	-0.524082
N	-1.853398	0.942563	-0.890250
C	4.466803	0.667213	-0.154572
C	-2.093837	2.373294	-0.741779
C	0.169974	-1.594338	-0.343822
C	5.030184	0.306883	1.206647
C	4.752124	2.104096	-0.534310
C	-3.561719	2.758470	-0.743028
C	1.029389	-0.569219	-0.224662
C	2.487386	-0.672121	-0.321247
C	0.463938	-3.022669	-0.631729
C	-4.101885	-1.251958	-0.864531
H	4.884236	0.003400	-0.915409
H	-1.568294	2.871805	-1.556639
H	-1.617265	2.701965	0.181834
H	-1.954881	0.585396	-1.833265
H	4.833037	-0.731635	1.472719
H	4.615269	0.947878	1.986618
H	6.112274	0.443347	1.203210
H	4.348736	2.346047	-1.518338
H	5.829678	2.265102	-0.570807
H	4.334845	2.803327	0.192592
H	-4.055525	2.444979	-1.663985
H	-4.091015	2.308271	0.098539
H	-3.669435	3.841114	-0.660793
H	0.655427	0.425489	-0.024983
H	-0.101339	-3.346317	-1.508281
H	0.138821	-3.642825	0.206574
H	1.515688	-3.205187	-0.810720
H	-4.333656	-0.408348	-1.516605
H	-3.492863	-1.974490	-1.409879
H	-5.032477	-1.733422	-0.573213

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	1.917720
P2	O5	1.602194
P2	O3	1.640449
P2	N7	1.644887
O3	C10	1.359028
O4	C8	1.443187
O4	C15	1.331314
O5	C17	1.430442
O6	C15	1.211720
N7	H21	1.013481
N7	C9	1.458371
C8	C12	1.513354
C8	C11	1.516626
C8	H18	1.092598
C9	H20	1.090049
C9	C13	1.517577
C9	H19	1.090278
C10	C14	1.343005
C10	C16	1.486417
C11	H22	1.090037
C11	H23	1.091505
C11	H24	1.090666
C12	H26	1.090127
C12	H25	1.090676
C12	H27	1.091527
C13	H28	1.091001
C13	H30	1.091093
C13	H29	1.091361
C14	H31	1.081279
C14	C15	1.464812
C16	H33	1.092267
C16	H34	1.082372
C16	H32	1.092076
C17	H37	1.087509
C17	H36	1.091038
C17	H35	1.091144

Solvation input


CPCM Dielectric	-0.03064336Eh
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	-1488.52943907	Eh
Nuclear Repulsion	1604.21589514	Eh
Electronic Energy	-3092.74533421	Eh
One Electron Energy	-5233.86327566	Eh
Two Electron Energy	2141.11794145	Eh
Potential Energy	-2972.26596393	Eh
Kinetic Energy	1483.73652486	Eh
Virial Ratio	2.00323030
Dispersion correction	-0.016695719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93603	-10.02040	-1.08437
y	8.88359	-8.16121	0.72238
z	-9.46517	6.77127	-2.69390
μ [Debye]			7.60621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52943907	Eh
Final Single Point Energy	-1488.54613479
CPCM Dielectric	-0.03064336	Eh
Nuclear Repulsion	1604.21589514	Eh
Dispersion correction	-0.016695719	Eh

Report data

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