Propetamphos_CONF134_water

Title:	Propetamphos_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394673
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_CONF134_water
S	-2.495223	-0.918944	2.098819
P	-2.220991	-0.011110	0.422445
O	-0.674621	0.331511	0.022151
O	3.850861	0.498446	0.095807
O	-2.617098	-0.821573	-0.909276
O	3.180073	-1.587426	-0.359664
N	-2.895910	1.472679	0.354379
C	5.245936	0.133743	-0.007099
C	-2.938877	2.337714	-0.819079
C	0.416903	-0.482919	-0.059575
C	6.009404	1.143117	0.821927
C	5.680959	0.135537	-1.459352
C	-4.264416	2.294776	-1.554199
C	1.589274	0.169091	0.021090
C	2.916684	-0.429190	-0.106384
C	0.185866	-1.936070	-0.260451
C	-3.895262	-1.461207	-0.975195
H	5.384592	-0.861151	0.421363
H	-2.126596	2.062933	-1.491280
H	-2.725616	3.355526	-0.490613
H	-3.476288	1.738118	1.136476
H	5.682412	1.138244	1.862017
H	5.898875	2.154324	0.426874
H	7.070280	0.893806	0.808105
H	6.737726	-0.125249	-1.521918
H	5.553633	1.123103	-1.905614
H	5.129097	-0.588359	-2.058033
H	-5.091812	2.547636	-0.890129
H	-4.261100	3.016863	-2.371450
H	-4.455603	1.309049	-1.978588
H	1.562219	1.239598	0.182282
H	-0.250507	-2.118920	-1.243564
H	-0.505266	-2.328067	0.486836
H	1.109990	-2.495214	-0.190458
H	-3.942554	-2.304464	-0.285651
H	-4.706899	-0.767095	-0.750610
H	-4.013629	-1.822902	-1.993962

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	1.926031
P2	O3	1.633672
P2	O5	1.608487
P2	N7	1.631496
O3	C10	1.364331
O4	C8	1.445625
O4	C15	1.331945
O5	C17	1.430797
O6	C15	1.214510
N7	C9	1.458470
N7	H21	1.009442
C8	C12	1.516010
C8	H18	1.092071
C8	C11	1.512945
C9	H20	1.090556
C9	H19	1.089568
C9	C13	1.516344
C10	C16	1.485051
C10	C14	1.343904
C11	H23	1.091248
C11	H24	1.089865
C11	H22	1.090291
C12	H26	1.091168
C12	H27	1.089493
C12	H25	1.090266
C13	H30	1.090099
C13	H29	1.090559
C13	H28	1.090647
C14	H31	1.082913
C14	C15	1.461577
C16	H32	1.091039
C16	H34	1.082380
C16	H33	1.090763
C17	H35	1.090316
C17	H36	1.091322
C17	H37	1.087529

Solvation input


CPCM Dielectric	-0.03007851Eh
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	-1488.52190429	Eh
Nuclear Repulsion	1568.45854024	Eh
Electronic Energy	-3056.98044452	Eh
One Electron Energy	-5162.46711754	Eh
Two Electron Energy	2105.48667302	Eh
Potential Energy	-2972.25928435	Eh
Kinetic Energy	1483.73738006	Eh
Virial Ratio	2.00322464
Dispersion correction	-0.016298332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46487	-10.85057	-1.38570
y	7.02215	-5.40006	1.62209
z	-11.70565	10.26369	-1.44196
μ [Debye]			6.54511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52190429	Eh
Final Single Point Energy	-1488.53820262
CPCM Dielectric	-0.03007851	Eh
Nuclear Repulsion	1568.45854024	Eh
Dispersion correction	-0.016298332	Eh

Report data

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