Propetamphos_CONF134_octanol

Title:	Propetamphos_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394885
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_CONF134_octanol
S	-2.510395	-0.927556	2.098969
P	-2.226104	-0.022166	0.423827
O	-0.675031	0.327488	0.047602
O	3.849082	0.495166	0.097907
O	-2.608057	-0.822242	-0.916347
O	3.181534	-1.596492	-0.328115
N	-2.937738	1.442070	0.333980
C	5.243828	0.136422	-0.000130
C	-2.949106	2.326367	-0.825178
C	0.415383	-0.484989	-0.048951
C	5.999470	1.170961	0.805959
C	5.678448	0.107144	-1.452590
C	-4.284419	2.344834	-1.544752
C	1.589368	0.161529	0.045060
C	2.917808	-0.438263	-0.086511
C	0.185070	-1.934498	-0.277672
C	-3.869634	-1.488906	-0.992865
H	5.390727	-0.848381	0.449787
H	-2.158057	2.027136	-1.512981
H	-2.688938	3.330225	-0.485763
H	-3.389018	1.777210	1.172068
H	5.680442	1.177475	1.848963
H	5.867605	2.174514	0.397425
H	7.065135	0.941717	0.788814
H	6.738517	-0.142852	-1.511512
H	5.538765	1.080960	-1.925585
H	5.134890	-0.639161	-2.031579
H	-5.094470	2.627739	-0.871025
H	-4.262182	3.069603	-2.360014
H	-4.519928	1.369070	-1.971093
H	1.564799	1.229832	0.222477
H	-0.273424	-2.098826	-1.254010
H	-0.486540	-2.346731	0.477157
H	1.114321	-2.489379	-0.241735
H	-3.906243	-2.333225	-0.303646
H	-4.698995	-0.813201	-0.775936
H	-3.970171	-1.854611	-2.012383

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	1.925267
P2	O3	1.633900
P2	O5	1.606884
P2	N7	1.630485
O3	C10	1.363248
O4	C8	1.443477
O4	C15	1.331379
O5	C17	1.428941
O6	C15	1.212196
N7	C9	1.457998
N7	H21	1.009140
C8	C11	1.513620
C8	H18	1.092631
C8	C12	1.516375
C9	H20	1.091156
C9	H19	1.090124
C9	C13	1.516967
C10	C16	1.485407
C10	C14	1.343527
C11	H23	1.091516
C11	H24	1.090178
C11	H22	1.090724
C12	H25	1.090741
C12	H27	1.089796
C12	H26	1.091583
C13	H30	1.090572
C13	H29	1.091071
C13	H28	1.090929
C14	H31	1.083214
C14	C15	1.463494
C16	H32	1.091080
C16	H34	1.082909
C16	H33	1.091221
C17	H35	1.090522
C17	H36	1.091547
C17	H37	1.087780

Solvation input


CPCM Dielectric	-0.02471013Eh
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	-1488.53080965	Eh
Nuclear Repulsion	1567.55567551	Eh
Electronic Energy	-3056.08648515	Eh
One Electron Energy	-5160.58077360	Eh
Two Electron Energy	2104.49428845	Eh
Potential Energy	-2972.26882174	Eh
Kinetic Energy	1483.73801209	Eh
Virial Ratio	2.00323022
Dispersion correction	-0.016254240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.62005	-10.82469	-1.20464
y	7.18127	-5.59088	1.59039
z	-11.80590	10.41249	-1.39340
μ [Debye]			6.18554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53080965	Eh
Final Single Point Energy	-1488.54706389
CPCM Dielectric	-0.02471013	Eh
Nuclear Repulsion	1567.55567551	Eh
Dispersion correction	-0.016254240	Eh

Report data

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