Propetamphos_CONF119_octanol

Title:	Propetamphos_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394897
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_CONF119_octanol
S	-2.357952	0.030321	1.961460
P	-2.207438	-0.049918	0.044236
O	-0.677776	0.030189	-0.530622
O	3.838393	0.381061	-0.331373
O	-2.665472	-1.407914	-0.675121
O	3.209816	-1.653350	0.351405
N	-2.996658	1.131314	-0.773676
C	5.238450	0.052307	-0.205409
C	-3.169633	2.498581	-0.298790
C	0.428486	-0.669569	-0.143294
C	5.689029	0.207947	1.234639
C	5.975862	0.983494	-1.143842
C	-4.519354	3.048747	-0.712545
C	1.584762	-0.001898	-0.280290
C	2.924998	-0.542705	-0.040093
C	0.221535	-2.071012	0.303777
C	-3.978376	-1.924286	-0.448925
H	5.390401	-0.979689	-0.530286
H	-2.367288	3.138851	-0.674589
H	-3.087567	2.491847	0.787546
H	-3.011165	1.030348	-1.782550
H	6.751530	-0.026065	1.311302
H	5.157582	-0.463951	1.908287
H	5.546135	1.232158	1.583528
H	7.042254	0.759349	-1.116707
H	5.847127	2.028885	-0.857754
H	5.639661	0.863097	-2.174465
H	-5.330783	2.444092	-0.306014
H	-4.638867	4.068528	-0.345407
H	-4.625089	3.075091	-1.798634
H	1.540774	1.022660	-0.629711
H	-0.235910	-2.658628	-0.493955
H	-0.446360	-2.108854	1.166569
H	1.156458	-2.540322	0.582177
H	-4.161671	-2.091355	0.613513
H	-4.741506	-1.251941	-0.844174
H	-4.037066	-2.875671	-0.972568

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	1.924796
P2	O5	1.603566
P2	O3	1.636076
P2	N7	1.639255
O3	C10	1.365101
O4	C8	1.443643
O4	C15	1.331344
O5	C17	1.428818
O6	C15	1.211579
N7	H21	1.014017
N7	C9	1.457689
C8	C11	1.516899
C8	C12	1.513784
C8	H18	1.092543
C9	H20	1.089452
C9	C13	1.515131
C9	H19	1.093128
C10	C16	1.485511
C10	C14	1.342210
C11	H24	1.091398
C11	H23	1.089809
C11	H22	1.090664
C12	H25	1.090032
C12	H26	1.091449
C12	H27	1.090738
C13	H29	1.090425
C13	H30	1.091542
C13	H28	1.090547
C14	C15	1.465060
C14	H31	1.083397
C16	H32	1.091295
C16	H34	1.082515
C16	H33	1.091754
C17	H35	1.091001
C17	H36	1.091163
C17	H37	1.087557

Solvation input


CPCM Dielectric	-0.02449467Eh
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	-1488.53000238	Eh
Nuclear Repulsion	1559.79485435	Eh
Electronic Energy	-3048.32485673	Eh
One Electron Energy	-5145.19738205	Eh
Two Electron Energy	2096.87252532	Eh
Potential Energy	-2972.27037211	Eh
Kinetic Energy	1483.74036973	Eh
Virial Ratio	2.00322808
Dispersion correction	-0.015436982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.65152	-9.75056	-1.09905
y	6.78474	-5.98449	0.80025
z	-4.98213	3.04412	-1.93801
μ [Debye]			6.01725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53000238	Eh
Final Single Point Energy	-1488.54543936
CPCM Dielectric	-0.02449467	Eh
Nuclear Repulsion	1559.79485435	Eh
Dispersion correction	-0.015436982	Eh

Report data

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