Propetamphos_CONF14_octanol

Title:	Propetamphos_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394879
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_CONF14_octanol
S	-1.422772	0.209979	2.352450
P	-2.004050	0.123627	0.522469
O	-1.276800	-1.042419	-0.382943
O	3.050984	0.576166	-0.008359
O	-3.512899	-0.353024	0.271908
O	3.001902	-1.441770	-0.971458
N	-1.842687	1.502067	-0.334595
C	4.494506	0.610334	-0.000984
C	-2.219281	1.692427	-1.731883
C	0.045094	-1.248728	-0.615430
C	5.019848	-0.134860	1.210447
C	4.884002	2.072786	0.005595
C	-3.575320	2.348674	-1.906465
C	0.977548	-0.336749	-0.293738
C	2.421255	-0.499071	-0.478706
C	0.230096	-2.578965	-1.251936
C	-3.999804	-1.588365	0.799521
H	4.869225	0.143255	-0.914644
H	-2.197765	0.726482	-2.236701
H	-1.444233	2.298558	-2.203793
H	-1.694384	2.342256	0.206842
H	6.109549	-0.087407	1.226493
H	4.740362	-1.188504	1.198850
H	4.652307	0.309594	2.137069
H	4.517220	2.584961	0.896872
H	4.502978	2.592494	-0.874441
H	5.970767	2.160369	-0.005424
H	-4.376212	1.728821	-1.503331
H	-3.612200	3.318881	-1.408489
H	-3.779362	2.513451	-2.965606
H	0.682042	0.597766	0.162711
H	-0.117106	-3.362620	-0.574785
H	1.260739	-2.779461	-1.514949
H	-0.380447	-2.643268	-2.155174
H	-5.084848	-1.556365	0.732617
H	-3.632447	-2.435293	0.219258
H	-3.713771	-1.714948	1.845014

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	1.922023
P2	O3	1.645699
P2	O5	1.602062
P2	N7	1.631163
O3	C10	1.357946
O4	C8	1.443945
O4	C15	1.331886
O5	C17	1.428817
O6	C15	1.211873
N7	H21	1.010478
N7	C9	1.459614
C8	H18	1.092406
C8	C12	1.513445
C8	C11	1.516200
C9	H19	1.090116
C9	H20	1.091235
C9	C13	1.516569
C10	C16	1.486236
C10	C14	1.343377
C11	H22	1.090852
C11	H23	1.090143
C11	H24	1.091446
C12	H25	1.091433
C12	H26	1.090752
C12	H27	1.090344
C13	H28	1.090029
C13	H30	1.091130
C13	H29	1.091165
C14	C15	1.464531
C14	H31	1.081197
C16	H32	1.092336
C16	H33	1.082404
C16	H34	1.092125
C17	H37	1.091281
C17	H35	1.087576
C17	H36	1.090387

Solvation input


CPCM Dielectric	-0.02483490Eh
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	-1488.53256602	Eh
Nuclear Repulsion	1603.24148270	Eh
Electronic Energy	-3091.77404871	Eh
One Electron Energy	-5232.03432735	Eh
Two Electron Energy	2140.26027863	Eh
Potential Energy	-2972.26779499	Eh
Kinetic Energy	1483.73522897	Eh
Virial Ratio	2.00323328
Dispersion correction	-0.016420969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.07887	-10.04869	-0.96982
y	4.74134	-3.96037	0.78097
z	-8.47232	7.16520	-1.30712
μ [Debye]			4.58865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53256602	Eh
Final Single Point Energy	-1488.54898699
CPCM Dielectric	-0.0248349	Eh
Nuclear Repulsion	1603.2414827	Eh
Dispersion correction	-0.016420969	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License