Propetamphos_CONF26_octanol

Title:	Propetamphos_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394818
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_CONF26_octanol
S	-3.154868	-0.606829	1.613670
P	-2.340964	-0.130547	-0.063212
O	-0.759944	0.289511	-0.005278
O	3.749770	0.488371	-0.269831
O	-2.224698	-1.270915	-1.184893
O	3.154728	-1.327583	0.894210
N	-3.049635	1.138916	-0.820603
C	5.155742	0.200609	-0.122906
C	-3.670651	2.260304	-0.126152
C	0.348672	-0.427581	0.331618
C	5.873082	1.525707	-0.269856
C	5.594350	-0.811425	-1.164056
C	-2.681251	3.256604	0.450483
C	1.504956	0.169346	-0.003735
C	2.851129	-0.333955	0.269594
C	0.157859	-1.723462	1.031068
C	-3.376666	-2.040774	-1.536188
H	5.335086	-0.197677	0.878689
H	-4.309509	1.861386	0.661564
H	-4.329668	2.751127	-0.842520
H	-2.688037	1.359309	-1.741351
H	6.945499	1.378668	-0.140874
H	5.545508	2.244693	0.482028
H	5.712894	1.961948	-1.257652
H	5.425326	-0.435345	-2.174763
H	5.073478	-1.763020	-1.057909
H	6.661449	-1.009317	-1.055966
H	-2.061995	2.800939	1.224731
H	-2.021545	3.655987	-0.321225
H	-3.210983	4.095960	0.903480
H	1.450048	1.118464	-0.523012
H	-0.347426	-1.568556	1.985295
H	1.106432	-2.211247	1.218049
H	-0.461600	-2.401412	0.442570
H	-3.033784	-2.845994	-2.181570
H	-3.851840	-2.470810	-0.653263
H	-4.104108	-1.433144	-2.076067

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	1.923855
P2	N7	1.639327
P2	O3	1.636896
P2	O5	1.603785
O3	C10	1.362626
O4	C8	1.442620
O4	C15	1.332199
O5	C17	1.429378
O6	C15	1.212276
N7	H21	1.013461
N7	C9	1.457887
C8	H18	1.092698
C8	C11	1.513954
C8	C12	1.516767
C9	C13	1.517904
C9	H20	1.090135
C9	H19	1.089849
C10	C16	1.484907
C10	C14	1.343792
C11	H22	1.090108
C11	H24	1.091653
C11	H23	1.090676
C12	H27	1.090663
C12	H25	1.091574
C12	H26	1.090004
C13	H30	1.091027
C13	H28	1.091132
C13	H29	1.090987
C14	H31	1.083277
C14	C15	1.462943
C16	H32	1.090806
C16	H33	1.082907
C16	H34	1.090722
C17	H36	1.090999
C17	H35	1.087412
C17	H37	1.090805

Solvation input


CPCM Dielectric	-0.02407177Eh
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	-1488.52925838	Eh
Nuclear Repulsion	1571.84154367	Eh
Electronic Energy	-3060.37080205	Eh
One Electron Energy	-5169.20669677	Eh
Two Electron Energy	2108.83589472	Eh
Potential Energy	-2972.27237989	Eh
Kinetic Energy	1483.74312150	Eh
Virial Ratio	2.00322572
Dispersion correction	-0.015842176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23420	-14.76821	-0.53401
y	6.88492	-5.84141	1.04351
z	-6.43693	4.32790	-2.10902
μ [Debye]			6.13309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52925838	Eh
Final Single Point Energy	-1488.54510056
CPCM Dielectric	-0.02407177	Eh
Nuclear Repulsion	1571.84154367	Eh
Dispersion correction	-0.015842176	Eh

Report data

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