Propetamphos_CONF137_octanol

Title:	Propetamphos_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394882
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_CONF137_octanol
S	-2.513883	-0.911035	2.112892
P	-2.232809	-0.024918	0.426801
O	-0.682396	0.322315	0.045193
O	3.840491	0.485691	0.106554
O	-2.613586	-0.843561	-0.902413
O	3.173192	-1.607556	-0.311491
N	-2.947130	1.437098	0.320323
C	5.234502	0.126684	0.010210
C	-2.965810	2.309433	-0.847977
C	0.406869	-0.492419	-0.040780
C	5.989830	1.162895	0.814598
C	5.668760	0.093860	-1.442292
C	-4.305556	2.321157	-1.558852
C	1.581310	0.153811	0.049859
C	2.908900	-0.448125	-0.076395
C	0.177236	-1.944070	-0.256539
C	-3.872028	-1.515951	-0.967879
H	5.381629	-0.857153	0.462244
H	-2.178982	2.002784	-1.537347
H	-2.703544	3.316738	-0.520450
H	-3.400146	1.777554	1.155341
H	7.055066	0.931441	0.802408
H	5.666674	1.174181	1.856313
H	5.861378	2.165189	0.401768
H	5.532167	1.067339	-1.916913
H	5.122025	-0.651362	-2.019829
H	6.727820	-0.160269	-1.501737
H	-4.547490	1.339715	-1.968174
H	-5.110273	2.617965	-0.884642
H	-4.286229	3.032862	-2.385669
H	1.558371	1.223568	0.218025
H	1.106997	-2.497585	-0.213974
H	-0.279333	-2.118315	-1.232046
H	-0.495004	-2.349914	0.501081
H	-3.957323	-1.925420	-1.971188
H	-3.917521	-2.330028	-0.243625
H	-4.704914	-0.833959	-0.790956

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	1.925385
P2	O3	1.634006
P2	O5	1.606853
P2	N7	1.630669
O3	C10	1.362968
O4	C8	1.442718
O4	C15	1.331670
O5	C17	1.428310
O6	C15	1.212188
N7	C9	1.458164
N7	H21	1.009153
C8	C11	1.513702
C8	H18	1.092665
C8	C12	1.516384
C9	H20	1.091202
C9	H19	1.090121
C9	C13	1.516707
C10	C16	1.485454
C10	C14	1.343555
C11	H24	1.091568
C11	H22	1.090159
C11	H23	1.090746
C12	H27	1.090744
C12	H26	1.089873
C12	H25	1.091597
C13	H28	1.090553
C13	H30	1.091111
C13	H29	1.090974
C14	H31	1.083137
C14	C15	1.463134
C16	H33	1.091069
C16	H32	1.082888
C16	H34	1.091148
C17	H36	1.090566
C17	H37	1.090923
C17	H35	1.087000

Solvation input


CPCM Dielectric	-0.02469251Eh
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	-1488.53077437	Eh
Nuclear Repulsion	1567.61047814	Eh
Electronic Energy	-3056.14125251	Eh
One Electron Energy	-5160.68557434	Eh
Two Electron Energy	2104.54432183	Eh
Potential Energy	-2972.27376885	Eh
Kinetic Energy	1483.74299448	Eh
Virial Ratio	2.00322683
Dispersion correction	-0.016238826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.57420	-10.79017	-1.21598
y	7.03425	-5.46462	1.56963
z	-11.81795	10.41069	-1.40726
μ [Debye]			6.18588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53077437	Eh
Final Single Point Energy	-1488.54701319
CPCM Dielectric	-0.02469251	Eh
Nuclear Repulsion	1567.61047814	Eh
Dispersion correction	-0.016238826	Eh

Report data

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