Propetamphos_CONF343_octanol

Title:	Propetamphos_CONF343_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394787
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_CONF343_octanol
S	-2.101351	-0.419097	2.363086
P	-2.273766	-0.191754	0.462681
O	-1.082535	-0.891411	-0.431779
O	3.048742	-0.176986	-0.110267
O	-3.501701	-0.934658	-0.248414
O	2.558590	1.774600	0.865884
N	-2.361701	1.353610	-0.047540
C	4.469914	0.077362	-0.058637
C	-2.457796	1.805070	-1.431703
C	0.255388	-0.661821	-0.416873
C	4.887362	0.958401	-1.219274
C	5.137037	-1.280664	-0.092945
C	-1.553140	2.995339	-1.683829
C	0.791026	0.372690	0.253559
C	2.204827	0.729589	0.359482
C	0.957720	-1.692265	-1.239938
C	-3.749570	-2.328100	-0.053404
H	4.706413	0.571535	0.886544
H	-3.493489	2.059969	-1.669208
H	-2.179662	0.983740	-2.092085
H	-2.561535	2.043295	0.663695
H	4.647501	0.490085	-2.175829
H	5.966066	1.117392	-1.187748
H	4.412195	1.938500	-1.185248
H	6.217985	-1.159661	-0.020123
H	4.922748	-1.811806	-1.022360
H	4.818618	-1.904644	0.743033
H	-0.506409	2.741096	-1.514699
H	-1.657314	3.334214	-2.715183
H	-1.809159	3.834271	-1.034454
H	0.149927	1.063513	0.783290
H	1.483612	-2.407055	-0.605291
H	1.686954	-1.248851	-1.912981
H	0.236628	-2.247260	-1.837170
H	-4.771327	-2.516828	-0.375105
H	-3.069413	-2.935413	-0.651725
H	-3.653594	-2.606765	0.997239

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	1.921705
P2	O5	1.601682
P2	O3	1.645785
P2	N7	1.629788
O3	C10	1.357561
O4	C8	1.444676
O4	C15	1.324664
O5	C17	1.428688
O6	C15	1.213935
N7	C9	1.459095
N7	H21	1.010670
C8	C11	1.515774
C8	H18	1.092477
C8	C12	1.513428
C9	C13	1.516150
C9	H19	1.092722
C9	H20	1.089975
C10	C16	1.494162
C10	C14	1.344098
C11	H23	1.090814
C11	H24	1.089741
C11	H22	1.091719
C12	H25	1.090135
C12	H27	1.090688
C12	H26	1.091716
C13	H28	1.090362
C13	H29	1.090587
C13	H30	1.091348
C14	C15	1.461995
C14	H31	1.081138
C16	H34	1.088430
C16	H33	1.086915
C16	H32	1.090992
C17	H37	1.091199
C17	H35	1.087703
C17	H36	1.090610

Solvation input


CPCM Dielectric	-0.02753059Eh
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	-1488.52951853	Eh
Nuclear Repulsion	1614.96782470	Eh
Electronic Energy	-3103.49734324	Eh
One Electron Energy	-5255.25259820	Eh
Two Electron Energy	2151.75525496	Eh
Potential Energy	-2972.26782793	Eh
Kinetic Energy	1483.73830940	Eh
Virial Ratio	2.00322915
Dispersion correction	-0.017536134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.15143	-17.36582	-0.21439
y	0.87137	-1.74277	-0.87140
z	-15.90018	13.37973	-2.52045
μ [Debye]			6.80042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52951853	Eh
Final Single Point Energy	-1488.54705467
CPCM Dielectric	-0.02753059	Eh
Nuclear Repulsion	1614.9678247	Eh
Dispersion correction	-0.017536134	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License