Propetamphos_CONF42_octanol

Title:	Propetamphos_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394764
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_CONF42_octanol
S	-1.639478	-0.211543	2.426625
P	-2.136275	-0.062396	0.575390
O	-1.367986	-1.096143	-0.448679
O	2.903647	0.530054	0.286435
O	-3.626484	-0.497338	0.194091
O	2.921414	-1.182708	-1.152487
N	-1.940681	1.419361	-0.074962
C	4.336962	0.676277	0.239026
C	-2.203853	1.802742	-1.456818
C	-0.043097	-1.207455	-0.722579
C	4.734974	1.311921	1.554502
C	4.734564	1.520084	-0.956642
C	-1.087268	2.672545	-2.000411
C	0.868333	-0.374434	-0.193431
C	2.312315	-0.421669	-0.432672
C	0.176387	-2.348897	-1.649619
C	-4.163262	-1.762568	0.587341
H	4.794993	-0.312720	0.161386
H	-3.160387	2.327090	-1.522450
H	-2.301030	0.902339	-2.063429
H	-1.823288	2.175877	0.584471
H	4.444998	0.690062	2.402417
H	4.280841	2.296828	1.678011
H	5.817126	1.436760	1.590721
H	5.817349	1.649955	-0.968835
H	4.279467	2.511045	-0.907900
H	4.450402	1.054895	-1.900533
H	-0.139592	2.133634	-2.015055
H	-1.315161	2.988923	-3.018721
H	-0.957405	3.572318	-1.396624
H	0.550960	0.406732	0.483205
H	1.211126	-2.447388	-1.951879
H	-0.439785	-2.226331	-2.542364
H	-0.136603	-3.278416	-1.168536
H	-3.931231	-1.986281	1.629778
H	-5.242703	-1.698706	0.472701
H	-3.783362	-2.563826	-0.047197

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	1.922530
P2	O3	1.645484
P2	O5	1.598526
P2	N7	1.629975
O3	C10	1.357476
O4	C8	1.441534
O4	C15	1.331377
O5	C17	1.429539
O6	C15	1.211741
N7	C9	1.458001
N7	H21	1.010420
C8	C11	1.514244
C8	C12	1.516483
C8	H18	1.092674
C9	H20	1.090021
C9	C13	1.516184
C9	H19	1.092797
C10	C16	1.486764
C10	C14	1.343364
C11	H22	1.090759
C11	H24	1.089931
C11	H23	1.091574
C12	H25	1.090614
C12	H26	1.091555
C12	H27	1.089990
C13	H28	1.090289
C13	H29	1.090406
C13	H30	1.091336
C14	C15	1.464429
C14	H31	1.081102
C16	H34	1.092433
C16	H32	1.082472
C16	H33	1.091643
C17	H36	1.087388
C17	H35	1.091128
C17	H37	1.090402

Solvation input


CPCM Dielectric	-0.02475232Eh
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	-1488.53250515	Eh
Nuclear Repulsion	1613.83946537	Eh
Electronic Energy	-3102.37197052	Eh
One Electron Energy	-5253.14008934	Eh
Two Electron Energy	2150.76811882	Eh
Potential Energy	-2972.28273314	Eh
Kinetic Energy	1483.75022799	Eh
Virial Ratio	2.00322310
Dispersion correction	-0.016790861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.86213	-14.74149	-0.87936
y	8.60376	-7.64414	0.95963
z	-10.81101	9.59225	-1.21876
μ [Debye]			4.53234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53250515	Eh
Final Single Point Energy	-1488.54929601
CPCM Dielectric	-0.02475232	Eh
Nuclear Repulsion	1613.83946537	Eh
Dispersion correction	-0.016790861	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License