Propetamphos_CONF71_octanol

Title:	Propetamphos_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394723
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_CONF71_octanol
S	-2.468464	-1.746351	-0.224927
P	-2.004966	0.114171	-0.400616
O	-0.948315	0.671310	0.713020
O	3.454630	0.085021	-0.428894
O	-1.201445	0.527034	-1.725463
O	2.945158	-1.128493	1.381170
N	-3.266983	1.161302	-0.329384
C	4.841248	-0.314205	-0.387495
C	-4.442337	0.940146	0.506819
C	0.214914	0.018354	1.057096
C	5.601940	0.587374	0.564970
C	5.351373	-0.221902	-1.809419
C	-4.207578	1.184634	1.986057
C	1.285309	0.207236	0.276592
C	2.618412	-0.362865	0.502225
C	0.074216	-0.754414	2.315056
C	-1.715713	0.161931	-3.007830
H	4.903960	-1.350575	-0.048158
H	-4.789302	-0.079773	0.340951
H	-5.225795	1.599754	0.132968
H	-3.027586	2.137300	-0.463486
H	5.229454	0.512256	1.586848
H	5.541034	1.631113	0.251171
H	6.654722	0.303183	0.578873
H	4.784848	-0.869217	-2.480220
H	6.392900	-0.541283	-1.844737
H	5.301902	0.799805	-2.190052
H	-3.483568	0.480089	2.398546
H	-3.839590	2.195429	2.169054
H	-5.138595	1.063267	2.541697
H	1.185901	0.848810	-0.589357
H	-0.620170	-1.583594	2.157539
H	-0.360645	-0.117933	3.088553
H	1.015662	-1.152147	2.674426
H	-1.881064	-0.914679	-3.076288
H	-2.650146	0.684057	-3.222527
H	-0.967404	0.453093	-3.742358

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	1.925419
P2	O3	1.633126
P2	O5	1.603534
P2	N7	1.641415
O3	C10	1.377622
O4	C8	1.443539
O4	C15	1.329227
O5	C17	1.429069
O6	C15	1.210576
N7	C9	1.459316
N7	H21	1.013837
C8	H18	1.092312
C8	C12	1.513478
C8	C11	1.516142
C9	C13	1.517574
C9	H20	1.090254
C9	H19	1.090015
C10	C14	1.338136
C10	C16	1.483047
C11	H24	1.090554
C11	H22	1.090240
C11	H23	1.091591
C12	H26	1.089968
C12	H25	1.090844
C12	H27	1.091428
C13	H29	1.091151
C13	H30	1.090990
C13	H28	1.091202
C14	H31	1.082297
C14	C15	1.467341
C16	H33	1.092021
C16	H34	1.083355
C16	H32	1.092942
C17	H35	1.091383
C17	H37	1.088243
C17	H36	1.091730

Solvation input


CPCM Dielectric	-0.02437470Eh
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	-1488.53019494	Eh
Nuclear Repulsion	1594.39048191	Eh
Electronic Energy	-3082.92067686	Eh
One Electron Energy	-5214.58898752	Eh
Two Electron Energy	2131.66831066	Eh
Potential Energy	-2972.27937305	Eh
Kinetic Energy	1483.74917811	Eh
Virial Ratio	2.00322225
Dispersion correction	-0.016298258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.01590	-10.56474	-0.54884
y	6.32764	-4.19638	2.13126
z	0.66363	-1.65545	-0.99182
μ [Debye]			6.13580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53019494	Eh
Final Single Point Energy	-1488.5464932
CPCM Dielectric	-0.0243747	Eh
Nuclear Repulsion	1594.39048191	Eh
Dispersion correction	-0.016298258	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License