Propetamphos_CONF322_octanol

Title:	Propetamphos_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394796
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_CONF322_octanol
S	-1.298787	1.729226	1.062436
P	-1.913195	0.284367	-0.052367
O	-0.875055	-0.241886	-1.197858
O	3.481874	0.194974	0.214762
O	-2.152161	-1.124411	0.680021
O	3.030753	-1.922142	-0.349790
N	-3.287768	0.583486	-0.889547
C	4.849054	-0.120612	0.555429
C	-3.792693	1.891407	-1.284067
C	0.305998	-0.907397	-0.975168
C	4.915067	-0.690287	1.959126
C	5.626585	1.170266	0.418998
C	-5.286345	1.998436	-1.048592
C	1.340174	-0.223090	-0.471512
C	2.676586	-0.772040	-0.212597
C	0.232868	-2.318262	-1.430785
C	-2.985863	-1.189079	1.837898
H	5.233059	-0.850503	-0.160836
H	-3.560730	2.080944	-2.335123
H	-3.267053	2.647168	-0.701977
H	-3.657463	-0.193444	-1.424872
H	4.523838	0.019862	2.689721
H	5.952816	-0.900259	2.220079
H	4.358995	-1.622854	2.052677
H	5.564443	1.572362	-0.592959
H	6.678316	0.985915	0.636474
H	5.270075	1.930350	1.115856
H	-5.835731	1.244858	-1.616005
H	-5.529490	1.873547	0.007237
H	-5.648027	2.977262	-1.366064
H	1.200755	0.824939	-0.239989
H	-0.472823	-2.875579	-0.810970
H	1.191486	-2.820828	-1.398743
H	-0.146474	-2.352682	-2.454130
H	-2.602638	-0.555159	2.637933
H	-4.010381	-0.895667	1.606295
H	-2.980812	-2.223356	2.172456

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	1.925591
P2	N7	1.637007
P2	O5	1.605663
P2	O3	1.633042
O3	C10	1.373820
O4	C8	1.443894
O4	C15	1.329000
O5	C17	1.428258
O6	C15	1.211194
N7	C9	1.456452
N7	H21	1.013345
C8	C12	1.513121
C8	H18	1.092354
C8	C11	1.516329
C9	C13	1.515883
C9	H19	1.092909
C9	H20	1.089174
C10	C14	1.338456
C10	C16	1.484411
C11	H24	1.089793
C11	H23	1.090462
C11	H22	1.091394
C12	H25	1.090688
C12	H27	1.091072
C12	H26	1.089688
C13	H29	1.090638
C13	H30	1.090735
C13	H28	1.091633
C14	H31	1.082315
C14	C15	1.467781
C16	H34	1.091934
C16	H33	1.082842
C16	H32	1.092141
C17	H37	1.087053
C17	H36	1.090581
C17	H35	1.090308

Solvation input


CPCM Dielectric	-0.02457993Eh
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	-1488.52935351	Eh
Nuclear Repulsion	1581.31286329	Eh
Electronic Energy	-3069.84221680	Eh
One Electron Energy	-5188.53770652	Eh
Two Electron Energy	2118.69548971	Eh
Potential Energy	-2972.27740505	Eh
Kinetic Energy	1483.74805153	Eh
Virial Ratio	2.00322245
Dispersion correction	-0.015564122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.53633	-5.23134	-1.69501
y	-0.16105	-0.24532	-0.40636
z	1.67292	-2.25586	-0.58294
μ [Debye]			4.67166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52935351	Eh
Final Single Point Energy	-1488.54491764
CPCM Dielectric	-0.02457993	Eh
Nuclear Repulsion	1581.31286329	Eh
Dispersion correction	-0.015564122	Eh

Report data

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