Propetamphos_CONF184_water

Title:	Propetamphos_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394643
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_CONF184_water
S	-1.218159	2.502117	-0.774371
P	-1.897515	0.746712	-0.371950
O	-1.160803	-0.508019	-1.124595
O	3.079953	0.075576	0.659377
O	-1.703430	0.239397	1.136781
O	3.003459	-1.676901	-0.729694
N	-3.469940	0.538873	-0.790121
C	4.485511	-0.121294	0.931369
C	-4.155215	-0.746874	-0.949405
C	0.124305	-0.947903	-1.059600
C	4.669064	-1.179918	2.001682
C	5.023030	1.226399	1.362020
C	-4.112418	-1.631072	0.279965
C	1.051959	-0.337895	-0.303349
C	2.450601	-0.748884	-0.176091
C	0.273203	-2.139262	-1.935204
C	-2.035095	1.088205	2.238221
H	4.984480	-0.432867	0.011113
H	-3.765709	-1.291382	-1.813269
H	-5.191364	-0.502149	-1.177313
H	-3.809166	1.263188	-1.407689
H	4.285263	-2.152219	1.694351
H	4.174530	-0.889812	2.929991
H	5.732089	-1.298778	2.212880
H	4.541033	1.574926	2.276731
H	4.884613	1.980392	0.586792
H	6.091744	1.145465	1.558049
H	-4.466948	-1.103025	1.165205
H	-4.764496	-2.489192	0.119417
H	-3.115833	-2.020749	0.482761
H	0.788153	0.539045	0.271322
H	0.022677	-1.869778	-2.963128
H	-0.429549	-2.914759	-1.625450
H	1.274006	-2.549650	-1.919054
H	-1.596554	0.638885	3.125142
H	-1.622174	2.088543	2.104764
H	-3.115157	1.158160	2.366107

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	1.924815
P2	O5	1.603529
P2	N7	1.640300
P2	O3	1.638160
O3	C10	1.359862
O4	C8	1.445106
O4	C15	1.331850
O5	C17	1.429562
O6	C15	1.213814
N7	H21	1.010493
N7	C9	1.465646
C8	H18	1.092208
C8	C12	1.513494
C8	C11	1.516557
C9	C13	1.514922
C9	H20	1.088778
C9	H19	1.092916
C10	C16	1.485998
C10	C14	1.343342
C11	H24	1.090300
C11	H23	1.091093
C11	H22	1.089553
C12	H27	1.089554
C12	H25	1.091095
C12	H26	1.090249
C13	H30	1.089108
C13	H28	1.090034
C13	H29	1.089657
C14	H31	1.081140
C14	C15	1.463320
C16	H32	1.091793
C16	H34	1.081797
C16	H33	1.091423
C17	H36	1.090408
C17	H35	1.086663
C17	H37	1.089854

Solvation input


CPCM Dielectric	-0.02961687Eh
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	-1488.52138321	Eh
Nuclear Repulsion	1609.35864364	Eh
Electronic Energy	-3097.88002684	Eh
One Electron Energy	-5244.52470737	Eh
Two Electron Energy	2146.64468053	Eh
Potential Energy	-2972.26210661	Eh
Kinetic Energy	1483.74072340	Eh
Virial Ratio	2.00322203
Dispersion correction	-0.016702022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14149	-8.02806	-1.88657
y	-9.66040	9.03138	-0.62902
z	10.33888	-9.44409	0.89479
μ [Debye]			5.54291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52138321	Eh
Final Single Point Energy	-1488.53808523
CPCM Dielectric	-0.02961687	Eh
Nuclear Repulsion	1609.35864364	Eh
Dispersion correction	-0.016702022	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License