Propetamphos_CONF28_octanol

Title:	Propetamphos_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394815
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_CONF28_octanol
S	-2.501113	-0.716403	2.219002
P	-2.340553	-0.141259	0.388783
O	-0.826781	0.189962	-0.129194
O	3.666108	0.621626	-0.336116
O	-2.731232	-1.204180	-0.746716
O	3.143969	-1.545609	-0.142422
N	-3.160523	1.231935	0.054615
C	5.080675	0.344994	-0.371472
C	-3.147099	1.950891	-1.214628
C	0.307352	-0.563905	-0.077750
C	5.615214	0.189344	1.039634
C	5.715744	1.507266	-1.104649
C	-2.233525	3.163030	-1.203113
C	1.440942	0.148566	-0.182186
C	2.802715	-0.384786	-0.210878
C	0.159402	-2.037063	0.040015
C	-4.008863	-1.842203	-0.707581
H	5.251209	-0.575391	-0.935341
H	-4.170478	2.256799	-1.439023
H	-2.854799	1.262040	-2.007210
H	-3.463689	1.764300	0.858216
H	6.688203	-0.002833	1.006650
H	5.149917	-0.644632	1.565400
H	5.455397	1.097833	1.623032
H	5.555882	2.449159	-0.576634
H	5.319850	1.607267	-2.116110
H	6.791006	1.347892	-1.184754
H	-2.514009	3.859978	-0.411516
H	-1.191897	2.880258	-1.051723
H	-2.302715	3.697079	-2.151709
H	1.353974	1.225222	-0.263504
H	-0.334392	-2.442421	-0.844491
H	-0.449346	-2.300532	0.906576
H	1.122472	-2.521127	0.143243
H	-4.003805	-2.605393	-1.482512
H	-4.185218	-2.317380	0.258583
H	-4.811232	-1.131445	-0.911256

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	1.925168
P2	N7	1.633916
P2	O3	1.633864
P2	O5	1.603680
O3	C10	1.362798
O4	C8	1.441796
O4	C15	1.331915
O5	C17	1.428617
O6	C15	1.211879
N7	H21	1.010493
N7	C9	1.458786
C8	C11	1.516964
C8	C12	1.513849
C8	H18	1.092767
C9	C13	1.517903
C9	H20	1.090019
C9	H19	1.091438
C10	C16	1.485245
C10	C14	1.342962
C11	H24	1.091443
C11	H23	1.090159
C11	H22	1.090562
C12	H27	1.089957
C12	H25	1.091567
C12	H26	1.090773
C13	H28	1.091345
C13	H29	1.089893
C13	H30	1.090793
C14	C15	1.462776
C14	H31	1.083219
C16	H32	1.091100
C16	H34	1.082810
C16	H33	1.091292
C17	H35	1.087659
C17	H37	1.091080
C17	H36	1.091039

Solvation input


CPCM Dielectric	-0.02406764Eh
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	-1488.53107961	Eh
Nuclear Repulsion	1575.03744262	Eh
Electronic Energy	-3063.56852223	Eh
One Electron Energy	-5175.55926164	Eh
Two Electron Energy	2111.99073941	Eh
Potential Energy	-2972.27925469	Eh
Kinetic Energy	1483.74817508	Eh
Virial Ratio	2.00322353
Dispersion correction	-0.016206288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.29242	-14.50157	-1.20915
y	8.63247	-7.26071	1.37175
z	-9.22150	7.58834	-1.63315
μ [Debye]			6.23178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53107961	Eh
Final Single Point Energy	-1488.54728589
CPCM Dielectric	-0.02406764	Eh
Nuclear Repulsion	1575.03744262	Eh
Dispersion correction	-0.016206288	Eh

Report data

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