Propetamphos_CONF188_octanol

Title:	Propetamphos_CONF188_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394851
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_CONF188_octanol
S	-1.316537	2.512473	-0.934231
P	-1.903833	0.755201	-0.415987
O	-1.156295	-0.514895	-1.124914
O	3.096784	0.136647	0.605246
O	-1.643333	0.347644	1.113281
O	3.012476	-1.652613	-0.733230
N	-3.483119	0.466357	-0.754589
C	4.483420	-0.096995	0.930246
C	-4.130976	-0.846670	-0.803141
C	0.127757	-0.954568	-1.040847
C	4.589175	-1.113287	2.051687
C	5.059445	1.248088	1.317555
C	-4.032658	-1.636129	0.487253
C	1.071498	-0.284629	-0.360747
C	2.467566	-0.703887	-0.213012
C	0.257236	-2.226204	-1.800901
C	-2.015085	1.251170	2.155177
H	5.000797	-0.469417	0.042874
H	-3.745084	-1.443018	-1.634699
H	-5.180286	-0.650577	-1.021380
H	-3.883476	1.149295	-1.382278
H	5.638073	-1.269878	2.306166
H	4.173098	-2.081266	1.773088
H	4.076429	-0.762749	2.949272
H	6.121240	1.140532	1.539456
H	4.571708	1.653737	2.205880
H	4.963484	1.973927	0.508539
H	-4.642350	-2.535402	0.400892
H	-3.015994	-1.959394	0.706393
H	-4.403260	-1.061208	1.336228
H	0.823058	0.642501	0.138275
H	-0.451669	-2.961124	-1.413968
H	1.254638	-2.644037	-1.749630
H	0.004690	-2.057354	-2.850188
H	-3.085371	1.465519	2.138904
H	-1.764547	0.767134	3.096820
H	-1.461115	2.188075	2.077384

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	1.923928
P2	O5	1.603940
P2	N7	1.640801
P2	O3	1.635400
O3	C10	1.359842
O4	C8	1.443251
O4	C15	1.331149
O5	C17	1.428323
O6	C15	1.211460
N7	H21	1.010289
N7	C9	1.464963
C8	H18	1.092614
C8	C12	1.513625
C8	C11	1.517123
C9	C13	1.515925
C9	H20	1.089556
C9	H19	1.093633
C10	C16	1.487113
C10	C14	1.342386
C11	H22	1.090627
C11	H24	1.091533
C11	H23	1.089826
C12	H25	1.090054
C12	H26	1.091586
C12	H27	1.091127
C13	H29	1.089095
C13	H30	1.090247
C13	H28	1.089897
C14	H31	1.081811
C14	C15	1.465131
C16	H34	1.092380
C16	H33	1.082601
C16	H32	1.091957
C17	H37	1.091204
C17	H36	1.088004
C17	H35	1.091660

Solvation input


CPCM Dielectric	-0.02468222Eh
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	-1488.53010027	Eh
Nuclear Repulsion	1609.47329650	Eh
Electronic Energy	-3098.00339676	Eh
One Electron Energy	-5244.60239697	Eh
Two Electron Energy	2146.59900021	Eh
Potential Energy	-2972.26396121	Eh
Kinetic Energy	1483.73386095	Eh
Virial Ratio	2.00323255
Dispersion correction	-0.016783730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.28656	-8.04171	-1.75514
y	-9.77892	9.07151	-0.70741
z	11.61309	-10.57339	1.03971
μ [Debye]			5.48813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53010027	Eh
Final Single Point Energy	-1488.546884
CPCM Dielectric	-0.02468222	Eh
Nuclear Repulsion	1609.4732965	Eh
Dispersion correction	-0.016783730	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License