Propetamphos_CONF255_octanol

Title:	Propetamphos_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394822
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_CONF255_octanol
S	-2.909560	-1.964748	-0.957751
P	-2.184334	-0.385654	-0.125638
O	-1.066808	-0.612557	1.040175
O	3.275340	0.641872	0.349809
O	-1.316545	0.577942	-1.076391
O	3.121713	-1.587779	0.473506
N	-3.298086	0.516885	0.650502
C	4.699445	0.608244	0.115240
C	-3.069149	1.802865	1.296248
C	0.203570	-1.100291	0.835620
C	5.229779	1.950767	0.571673
C	4.977708	0.344853	-1.351355
C	-3.615575	2.971987	0.500341
C	1.177212	-0.196027	0.678941
C	2.601581	-0.494501	0.495536
C	0.276853	-2.580809	0.887619
C	-1.819793	0.933533	-2.362561
H	5.142751	-0.181808	0.726116
H	-1.999938	1.931306	1.462758
H	-3.528437	1.772433	2.285690
H	-4.252839	0.194101	0.600741
H	5.019892	2.126050	1.627485
H	4.801608	2.771164	-0.007395
H	6.311899	1.980439	0.441346
H	6.054379	0.352658	-1.525765
H	4.532192	1.116158	-1.982158
H	4.602150	-0.625634	-1.675272
H	-3.108056	3.072981	-0.459847
H	-4.684181	2.859362	0.310887
H	-3.474457	3.902116	1.052923
H	0.909089	0.852616	0.684650
H	-0.228858	-2.940675	1.785563
H	1.295203	-2.949295	0.885056
H	-0.254079	-3.008525	0.033898
H	-1.194376	1.741010	-2.733948
H	-1.761965	0.089556	-3.050315
H	-2.852424	1.281951	-2.315592

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	1.926630
P2	O3	1.630788
P2	N7	1.630157
P2	O5	1.607951
O3	C10	1.376077
O4	C8	1.443686
O4	C15	1.329109
O5	C17	1.426162
O6	C15	1.210900
N7	H21	1.009068
N7	C9	1.457101
C8	C11	1.513920
C8	C12	1.515819
C8	H18	1.092644
C9	H19	1.089695
C9	H20	1.091269
C9	C13	1.516211
C10	C14	1.337991
C10	C16	1.483242
C11	H24	1.090344
C11	H22	1.090649
C11	H23	1.091651
C12	H25	1.090734
C12	H27	1.089867
C12	H26	1.091471
C13	H30	1.091055
C13	H28	1.090750
C13	H29	1.091099
C14	C15	1.466817
C14	H31	1.082393
C16	H32	1.091582
C16	H33	1.082971
C16	H34	1.092552
C17	H37	1.090838
C17	H36	1.090251
C17	H35	1.086781

Solvation input


CPCM Dielectric	-0.02479822Eh
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	-1488.53023082	Eh
Nuclear Repulsion	1593.43562521	Eh
Electronic Energy	-3081.96585603	Eh
One Electron Energy	-5212.38303287	Eh
Two Electron Energy	2130.41717684	Eh
Potential Energy	-2972.28313971	Eh
Kinetic Energy	1483.75290889	Eh
Virial Ratio	2.00321976
Dispersion correction	-0.016538620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.92534	-13.36337	-0.43804
y	16.73483	-14.04567	2.68916
z	-1.91855	2.02040	0.10185
μ [Debye]			6.93022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53023082	Eh
Final Single Point Energy	-1488.54676944
CPCM Dielectric	-0.02479822	Eh
Nuclear Repulsion	1593.43562521	Eh
Dispersion correction	-0.016538620	Eh

Report data

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