Propetamphos_CONF120_octanol

Title:	Propetamphos_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394895
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_CONF120_octanol
S	-2.333796	0.034074	1.959296
P	-2.204244	-0.054815	0.040688
O	-0.678235	0.010811	-0.546269
O	3.833052	0.379377	-0.327612
O	-2.675877	-1.413032	-0.668053
O	3.212764	-1.653184	0.368612
N	-2.993187	1.126489	-0.775549
C	5.235813	0.061561	-0.200924
C	-3.147264	2.500238	-0.311530
C	0.428059	-0.687824	-0.154876
C	5.685408	0.216714	1.238979
C	5.964551	1.002071	-1.136609
C	-4.492279	3.063556	-0.722439
C	1.582241	-0.014274	-0.280847
C	2.923959	-0.546765	-0.032500
C	0.221766	-2.092379	0.281412
C	-3.989604	-1.922748	-0.426842
H	5.396174	-0.968235	-0.529185
H	-2.339177	3.127283	-0.697361
H	-3.059356	2.501656	0.774411
H	-3.026270	1.016933	-1.783363
H	5.537179	1.239287	1.590638
H	6.749383	-0.011274	1.314690
H	5.158697	-0.459795	1.911607
H	7.032525	0.784346	-1.114881
H	5.830777	2.045208	-0.844398
H	5.625185	0.885196	-2.166580
H	-4.604800	3.082699	-1.807982
H	-5.309386	2.473836	-0.305599
H	-4.595887	4.088015	-0.363137
H	1.532844	1.011131	-0.626478
H	-0.240339	-2.672559	-0.519019
H	-0.441910	-2.137276	1.147150
H	1.157663	-2.565434	0.551082
H	-4.065550	-2.862900	-0.967846
H	-4.153093	-2.108385	0.635623
H	-4.753744	-1.236343	-0.794330

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	1.925030
P2	O5	1.602968
P2	O3	1.636316
P2	N7	1.638338
O3	C10	1.365711
O4	C8	1.443882
O4	C15	1.330895
O5	C17	1.429640
O6	C15	1.211801
N7	H21	1.014291
N7	C9	1.458163
C8	C11	1.516420
C8	C12	1.513646
C8	H18	1.092681
C9	H20	1.089494
C9	C13	1.515005
C9	H19	1.093186
C10	C16	1.485153
C10	C14	1.342265
C11	H22	1.091463
C11	H24	1.089733
C11	H23	1.090758
C12	H25	1.090158
C12	H26	1.091521
C12	H27	1.090720
C13	H30	1.090573
C13	H28	1.091527
C13	H29	1.090499
C14	C15	1.464729
C14	H31	1.083216
C16	H32	1.091256
C16	H34	1.082777
C16	H33	1.091780
C17	H36	1.090881
C17	H37	1.090921
C17	H35	1.087354

Solvation input


CPCM Dielectric	-0.02468426Eh
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	-1488.53008769	Eh
Nuclear Repulsion	1559.94298353	Eh
Electronic Energy	-3048.47307121	Eh
One Electron Energy	-5145.51386824	Eh
Two Electron Energy	2097.04079703	Eh
Potential Energy	-2972.26830007	Eh
Kinetic Energy	1483.73821238	Eh
Virial Ratio	2.00322960
Dispersion correction	-0.015448971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.62663	-9.74522	-1.11859
y	6.88802	-6.08544	0.80258
z	-4.98795	3.03396	-1.95399
μ [Debye]			6.07561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53008769	Eh
Final Single Point Energy	-1488.54553666
CPCM Dielectric	-0.02468426	Eh
Nuclear Repulsion	1559.94298353	Eh
Dispersion correction	-0.015448971	Eh

Report data

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