Propetamphos_CONF581_octanol

Title:	Propetamphos_CONF581_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394736
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_CONF581_octanol
S	-3.667939	-0.362220	1.456734
P	-2.132527	-0.341801	0.302373
O	-0.921578	-1.179747	1.010712
O	3.228420	0.566082	0.123730
O	-2.210905	-1.160857	-1.076158
O	3.063845	-1.514655	-0.679916
N	-1.631292	1.147428	-0.172841
C	4.590718	0.707064	-0.333453
C	-1.709181	2.355455	0.637014
C	0.295642	-1.441653	0.427791
C	5.213908	1.776099	0.537996
C	4.612984	1.075433	-1.804544
C	-2.068093	3.557300	-0.213728
C	1.209715	-0.462694	0.425025
C	2.573441	-0.566544	-0.109008
C	0.411265	-2.844987	-0.042096
C	-3.235820	-0.850015	-2.022661
H	5.117161	-0.237911	-0.179400
H	-0.764130	2.528963	1.159069
H	-2.469881	2.200803	1.401920
H	-0.941351	1.176226	-0.914017
H	5.184678	1.501421	1.593171
H	4.710026	2.736667	0.416542
H	6.259313	1.910950	0.260952
H	4.086882	2.015038	-1.982816
H	4.164877	0.304599	-2.431314
H	5.644880	1.203878	-2.133325
H	-3.032048	3.416802	-0.704031
H	-2.129841	4.452600	0.405708
H	-1.317572	3.741047	-0.984906
H	0.948540	0.488429	0.872993
H	1.410769	-3.092227	-0.378780
H	-0.286439	-3.029305	-0.861358
H	0.135962	-3.523546	0.767911
H	-3.062982	0.119387	-2.491241
H	-3.207641	-1.625100	-2.784935
H	-4.220947	-0.850993	-1.552987

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	1.921056
P2	N7	1.641605
P2	O5	1.605411
P2	O3	1.634104
O3	C10	1.374779
O4	C8	1.443866
O4	C15	1.328912
O5	C17	1.429315
O6	C15	1.210515
N7	H21	1.013010
N7	C9	1.456455
C8	C12	1.516674
C8	C11	1.513481
C8	H18	1.092635
C9	H19	1.093512
C9	H20	1.089799
C9	C13	1.515589
C10	C16	1.484422
C10	C14	1.339365
C11	H24	1.089867
C11	H22	1.090732
C11	H23	1.091485
C12	H27	1.090598
C12	H25	1.091523
C12	H26	1.089874
C13	H29	1.090448
C13	H30	1.091678
C13	H28	1.090571
C14	C15	1.468239
C14	H31	1.083293
C16	H34	1.091946
C16	H32	1.083278
C16	H33	1.091767
C17	H36	1.087480
C17	H37	1.091361
C17	H35	1.090495

Solvation input


CPCM Dielectric	-0.02688223Eh
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	-1488.52894788	Eh
Nuclear Repulsion	1595.58357630	Eh
Electronic Energy	-3084.11252418	Eh
One Electron Energy	-5215.98418412	Eh
Two Electron Energy	2131.87165994	Eh
Potential Energy	-2972.26988095	Eh
Kinetic Energy	1483.74093307	Eh
Virial Ratio	2.00322699
Dispersion correction	-0.016346570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06722	-15.90857	1.15865
y	14.97890	-13.20605	1.77285
z	-10.39007	8.74901	-1.64105
μ [Debye]			6.81017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52894788	Eh
Final Single Point Energy	-1488.54529445
CPCM Dielectric	-0.02688223	Eh
Nuclear Repulsion	1595.5835763	Eh
Dispersion correction	-0.016346570	Eh

Report data

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