Propetamphos_CONF382_water

Title:	Propetamphos_CONF382_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394551
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_CONF382_water
S	-1.846069	0.192009	2.345403
P	-2.121105	0.085657	0.441815
O	-1.040141	-0.851996	-0.353828
O	3.159574	-0.206855	0.084702
O	-3.449582	-0.659428	-0.058186
O	2.853166	1.458057	-1.374654
N	-2.119849	1.530227	-0.318973
C	4.582617	0.049129	0.177961
C	-2.347872	1.733431	-1.745930
C	0.319175	-0.781285	-0.136660
C	5.310687	-0.580070	-0.993104
C	5.023038	-0.527855	1.505330
C	-3.773118	2.132047	-2.076409
C	0.981671	0.220779	-0.730240
C	2.412661	0.542419	-0.708131
C	0.795974	-1.907021	0.704034
C	-3.725438	-2.009062	0.330028
H	4.743632	1.129183	0.181869
H	-2.074736	0.822642	-2.278572
H	-1.655561	2.503272	-2.089226
H	-2.270645	2.334696	0.273721
H	5.000261	-0.159953	-1.949104
H	5.153144	-1.659314	-1.019749
H	6.381270	-0.401515	-0.889452
H	6.087697	-0.341522	1.644303
H	4.865223	-1.606842	1.546653
H	4.494264	-0.066386	2.339620
H	-3.867949	2.334418	-3.143670
H	-4.479849	1.343742	-1.818295
H	-4.061396	3.037449	-1.540498
H	0.411848	0.908515	-1.342378
H	0.412875	-1.785470	1.720221
H	1.874213	-1.989920	0.745500
H	0.388304	-2.843493	0.319901
H	-3.089725	-2.710781	-0.209921
H	-3.587949	-2.148163	1.403189
H	-4.764610	-2.204854	0.078481

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	1.926293
P2	O3	1.637292
P2	O5	1.603123
P2	N7	1.632661
O3	C10	1.378369
O4	C15	1.322072
O4	C8	1.448888
O5	C17	1.431195
O6	C15	1.215192
N7	C9	1.459278
N7	H21	1.010542
C8	H18	1.091997
C8	C11	1.515708
C8	C12	1.512875
C9	H19	1.089884
C9	C13	1.516390
C9	H20	1.090780
C10	C16	1.483707
C10	C14	1.339914
C11	H24	1.090309
C11	H23	1.091007
C11	H22	1.089403
C12	H25	1.089740
C12	H26	1.091250
C12	H27	1.090227
C13	H28	1.090410
C13	H29	1.089732
C13	H30	1.090898
C14	C15	1.466858
C14	H31	1.082771
C16	H34	1.091207
C16	H33	1.082216
C16	H32	1.092783
C17	H37	1.086963
C17	H36	1.090838
C17	H35	1.089993

Solvation input


CPCM Dielectric	-0.03039439Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52086612	Eh
Nuclear Repulsion	1606.73520137	Eh
Electronic Energy	-3095.25606749	Eh
One Electron Energy	-5238.85644173	Eh
Two Electron Energy	2143.60037423	Eh
Potential Energy	-2972.25429570	Eh
Kinetic Energy	1483.73342958	Eh
Virial Ratio	2.00322662
Dispersion correction	-0.017272094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.62940	-11.93495	-0.30555
y	-3.93835	2.80977	-1.12858
z	-6.58911	5.92180	-0.66731
μ [Debye]			3.42186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52086612	Eh
Final Single Point Energy	-1488.53813822
CPCM Dielectric	-0.03039439	Eh
Nuclear Repulsion	1606.73520137	Eh
Dispersion correction	-0.017272094	Eh

Report data

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