Propetamphos_CONF41_octanol

Title:	Propetamphos_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394769
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_CONF41_octanol
S	-1.625716	-0.242480	2.417691
P	-2.135525	-0.067991	0.572832
O	-1.366047	-1.079643	-0.471830
O	2.903817	0.550302	0.267523
O	-3.625106	-0.506652	0.192582
O	2.933313	-1.223085	-1.095427
N	-1.953247	1.425160	-0.056750
C	4.340069	0.674959	0.250390
C	-2.246406	1.824372	-1.428286
C	-0.038443	-1.203591	-0.727064
C	4.711491	1.381209	1.537333
C	4.783874	1.442506	-0.979996
C	-1.163654	2.736834	-1.969394
C	0.869721	-0.359349	-0.210210
C	2.317427	-0.426674	-0.421069
C	0.186423	-2.369473	-1.621633
C	-4.148146	-1.785476	0.559083
H	4.784828	-0.323132	0.243714
H	-3.219536	2.319627	-1.474011
H	-2.321924	0.931858	-2.049432
H	-1.853952	2.174158	0.614337
H	5.794186	1.491048	1.597822
H	4.387139	0.815298	2.411593
H	4.270978	2.378586	1.588773
H	4.342740	2.440691	-1.001506
H	4.520278	0.927721	-1.903767
H	5.868424	1.557058	-0.967389
H	-0.200550	2.226927	-2.004830
H	-1.413726	3.063134	-2.979331
H	-1.053597	3.629970	-1.351951
H	0.545988	0.445611	0.434736
H	1.220829	-2.469918	-1.924289
H	-0.433115	-2.275966	-2.515563
H	-0.119405	-3.287138	-1.113807
H	-3.913623	-2.028564	1.596621
H	-5.228234	-1.730758	0.445626
H	-3.760101	-2.569265	-0.092132

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	1.921941
P2	O3	1.645252
P2	O5	1.598707
P2	N7	1.630674
O3	C10	1.357586
O4	C8	1.441753
O4	C15	1.331351
O5	C17	1.429435
O6	C15	1.211753
N7	C9	1.458226
N7	H21	1.010552
C8	C11	1.514254
C8	C12	1.516556
C8	H18	1.092722
C9	H20	1.090003
C9	C13	1.515829
C9	H19	1.092863
C10	C16	1.486640
C10	C14	1.343371
C11	H23	1.090775
C11	H22	1.089932
C11	H24	1.091540
C12	H27	1.090656
C12	H25	1.091529
C12	H26	1.089880
C13	H28	1.090335
C13	H29	1.090404
C13	H30	1.091348
C14	C15	1.464530
C14	H31	1.081073
C16	H34	1.092487
C16	H32	1.082444
C16	H33	1.091642
C17	H36	1.087408
C17	H35	1.091136
C17	H37	1.090406

Solvation input


CPCM Dielectric	-0.02477613Eh
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	-1488.53259756	Eh
Nuclear Repulsion	1612.57030295	Eh
Electronic Energy	-3101.10290051	Eh
One Electron Energy	-5250.62277829	Eh
Two Electron Energy	2149.51987778	Eh
Potential Energy	-2972.28286355	Eh
Kinetic Energy	1483.75026599	Eh
Virial Ratio	2.00322314
Dispersion correction	-0.016720348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.69424	-14.60882	-0.91458
y	8.72947	-7.74439	0.98508
z	-10.78151	9.56202	-1.21950
μ [Debye]			4.61322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53259756	Eh
Final Single Point Energy	-1488.54931791
CPCM Dielectric	-0.02477613	Eh
Nuclear Repulsion	1612.57030295	Eh
Dispersion correction	-0.016720348	Eh

Report data

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