Propetamphos_CONF301_octanol

Title:	Propetamphos_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394805
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_CONF301_octanol
S	-1.417069	1.345913	1.407883
P	-2.145451	-0.003752	0.247238
O	-1.091447	-1.135956	-0.279745
O	3.321067	-0.448083	0.742778
O	-3.218044	-0.993254	0.913214
O	3.012792	-0.449546	-1.472944
N	-2.843448	0.540306	-1.134791
C	4.730790	-0.163893	0.607370
C	-3.616747	1.773776	-1.232432
C	0.141994	-0.869358	-0.820341
C	5.390888	-0.678658	1.868223
C	4.940389	1.325467	0.411530
C	-3.481942	2.386409	-2.611343
C	1.171482	-0.776605	0.029076
C	2.570166	-0.542981	-0.349781
C	0.116985	-0.768365	-2.301062
C	-2.954942	-1.635718	2.161983
H	5.122414	-0.710342	-0.253751
H	-3.243626	2.466388	-0.478704
H	-4.669570	1.589173	-1.002072
H	-3.119008	-0.179009	-1.794790
H	6.465848	-0.505645	1.812861
H	5.235531	-1.750898	1.994168
H	5.016473	-0.167180	2.756764
H	6.007000	1.537082	0.327688
H	4.552774	1.891800	1.260312
H	4.462491	1.694052	-0.496103
H	-4.066289	3.304850	-2.673496
H	-2.442433	2.629490	-2.834012
H	-3.847747	1.710719	-3.386663
H	0.971147	-0.874253	1.088497
H	1.108682	-0.739277	-2.735410
H	-0.419207	0.134784	-2.603351
H	-0.426800	-1.617644	-2.719194
H	-2.204672	-2.420390	2.052477
H	-2.619102	-0.919896	2.914087
H	-3.890181	-2.082940	2.491844

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	1.923339
P2	N7	1.641098
P2	O5	1.604087
P2	O3	1.634173
O3	C10	1.372842
O4	C8	1.444444
O4	C15	1.329114
O5	C17	1.428778
O6	C15	1.210844
N7	C9	1.459100
N7	H21	1.014370
C8	C12	1.516733
C8	H18	1.092477
C8	C11	1.513427
C9	H19	1.089512
C9	H20	1.093426
C9	C13	1.514888
C10	C16	1.484372
C10	C14	1.337893
C11	H22	1.090201
C11	H23	1.090732
C11	H24	1.091468
C12	H25	1.090628
C12	H27	1.089972
C12	H26	1.091517
C13	H29	1.090527
C13	H28	1.090348
C13	H30	1.091555
C14	H31	1.082609
C14	C15	1.467798
C16	H33	1.092959
C16	H32	1.083036
C16	H34	1.091701
C17	H36	1.091261
C17	H37	1.087882
C17	H35	1.091149

Solvation input


CPCM Dielectric	-0.02461112Eh
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	-1488.52947084	Eh
Nuclear Repulsion	1588.21052074	Eh
Electronic Energy	-3076.73999158	Eh
One Electron Energy	-5202.14457274	Eh
Two Electron Energy	2125.40458116	Eh
Potential Energy	-2972.27380626	Eh
Kinetic Energy	1483.74433543	Eh
Virial Ratio	2.00322504
Dispersion correction	-0.016000204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.66650	-10.72086	-1.05436
y	4.10794	-4.86058	-0.75264
z	-4.54932	4.10723	-0.44209
μ [Debye]			3.47918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52947084	Eh
Final Single Point Energy	-1488.54547104
CPCM Dielectric	-0.02461112	Eh
Nuclear Repulsion	1588.21052074	Eh
Dispersion correction	-0.016000204	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License