Propetamphos_CONF10_octanol

Title:	Propetamphos_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394906
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_CONF10_octanol
S	-2.460800	-0.041835	1.937892
P	-2.322067	-0.176923	0.023458
O	-0.800995	-0.065902	-0.571632
O	3.692821	0.501051	-0.387928
O	-2.742634	-1.568696	-0.650804
O	3.160397	-1.530122	0.382648
N	-3.160246	0.958925	-0.813434
C	5.108313	0.261234	-0.229804
C	-3.376790	2.318720	-0.327143
C	0.336157	-0.704104	-0.165228
C	5.528522	0.537899	1.200374
C	5.803040	1.169685	-1.221536
C	-2.147486	3.206205	-0.386251
C	1.460060	0.014514	-0.316218
C	2.824598	-0.450982	-0.054984
C	0.189772	-2.102381	0.312632
C	-4.054053	-2.093777	-0.428978
H	5.322675	-0.779539	-0.483508
H	-3.751906	2.258144	0.694271
H	-4.180392	2.743367	-0.929195
H	-3.110101	0.879641	-1.823244
H	5.327820	1.574343	1.477856
H	6.600547	0.366317	1.305538
H	5.022529	-0.114122	1.912328
H	5.487971	0.961314	-2.244708
H	6.880337	1.010256	-1.169795
H	5.611419	2.222719	-1.007757
H	-2.398988	4.219845	-0.070465
H	-1.359184	2.841690	0.274251
H	-1.744154	3.263415	-1.398405
H	1.364293	1.025838	-0.692517
H	-0.248260	-2.724239	-0.469854
H	-0.471676	-2.149049	1.180002
H	1.144425	-2.528179	0.594945
H	-4.117867	-3.023971	-0.988256
H	-4.222790	-2.300034	0.628758
H	-4.821407	-1.407475	-0.789423

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	1.924202
P2	O5	1.602666
P2	O3	1.637107
P2	N7	1.641062
O3	C10	1.365863
O4	C15	1.330800
O4	C8	1.444345
O5	C17	1.429943
O6	C15	1.211951
N7	H21	1.014158
N7	C9	1.460278
C8	H18	1.092486
C8	C11	1.516090
C8	C12	1.513757
C9	H19	1.089802
C9	C13	1.517337
C9	H20	1.090215
C10	C14	1.342523
C10	C16	1.484910
C11	H23	1.090751
C11	H22	1.091556
C11	H24	1.089972
C12	H26	1.090258
C12	H27	1.091467
C12	H25	1.090673
C13	H30	1.091057
C13	H28	1.091073
C13	H29	1.091125
C14	C15	1.465228
C14	H31	1.083304
C16	H32	1.091267
C16	H34	1.082759
C16	H33	1.091798
C17	H36	1.090789
C17	H37	1.090763
C17	H35	1.087256

Solvation input


CPCM Dielectric	-0.02462599Eh
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	-1488.53025107	Eh
Nuclear Repulsion	1577.82366316	Eh
Electronic Energy	-3066.35391423	Eh
One Electron Energy	-5181.32137195	Eh
Two Electron Energy	2114.96745772	Eh
Potential Energy	-2972.26413652	Eh
Kinetic Energy	1483.73388546	Eh
Virial Ratio	2.00323263
Dispersion correction	-0.016151364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.08215	-14.14943	-1.06728
y	8.05745	-7.29039	0.76707
z	-4.38407	2.42543	-1.95863
μ [Debye]			5.99549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53025107	Eh
Final Single Point Energy	-1488.54640243
CPCM Dielectric	-0.02462599	Eh
Nuclear Repulsion	1577.82366316	Eh
Dispersion correction	-0.016151364	Eh

Report data

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