Propetamphos_CONF51_water

Title:	Propetamphos_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394523
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_CONF51_water
S	-1.877992	0.349254	1.904590
P	-2.259673	-0.155586	0.086788
O	-1.350620	-1.381938	-0.523384
O	2.758102	0.708375	-0.078245
O	-3.682516	-0.856336	-0.141992
O	2.986942	-1.481570	-0.483079
N	-2.164984	1.020736	-1.040614
C	4.186601	0.904567	0.013133
C	-2.208511	2.453190	-0.771737
C	0.003365	-1.513661	-0.535141
C	4.681448	0.508577	1.390508
C	4.431420	2.368053	-0.282849
C	-0.836531	3.098058	-0.723575
C	0.815953	-0.462631	-0.341061
C	2.277518	-0.510620	-0.316581
C	0.360341	-2.933017	-0.788843
C	-4.154268	-1.871580	0.749785
H	4.677027	0.295247	-0.749130
H	-2.734115	2.614092	0.168672
H	-2.818445	2.918170	-1.546718
H	-1.940854	0.750045	-1.989881
H	4.198280	1.105444	2.165483
H	5.755236	0.684591	1.454939
H	4.508139	-0.544829	1.606666
H	4.047743	2.649875	-1.263310
H	5.502988	2.562832	-0.278709
H	3.972178	3.011415	0.468650
H	-0.932330	4.174633	-0.579628
H	-0.242800	2.701359	0.099988
H	-0.288733	2.933694	-1.652368
H	0.392985	0.519036	-0.181279
H	-0.135996	-3.281735	-1.696101
H	-0.000701	-3.553856	0.033798
H	1.426240	-3.084010	-0.895686
H	-3.463907	-2.714227	0.803359
H	-4.309811	-1.468883	1.750626
H	-5.104733	-2.219213	0.352397

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	1.924824
P2	O3	1.643967
P2	O5	1.602458
P2	N7	1.632095
O3	C10	1.360428
O4	C8	1.444801
O4	C15	1.331808
O5	C17	1.431271
O6	C15	1.213980
N7	H21	1.012233
N7	C9	1.458120
C8	C12	1.513054
C8	C11	1.516194
C8	H18	1.092169
C9	C13	1.516741
C9	H20	1.090331
C9	H19	1.089274
C10	C16	1.485385
C10	C14	1.342621
C11	H24	1.089231
C11	H22	1.091003
C11	H23	1.090024
C12	H26	1.089135
C12	H25	1.089925
C12	H27	1.090673
C13	H28	1.090372
C13	H29	1.090020
C13	H30	1.090759
C14	H31	1.080788
C14	C15	1.462558
C16	H33	1.092030
C16	H34	1.081829
C16	H32	1.091362
C17	H37	1.087267
C17	H35	1.090652
C17	H36	1.089973

Solvation input


CPCM Dielectric	-0.03010903Eh
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	-1488.52086531	Eh
Nuclear Repulsion	1618.98178669	Eh
Electronic Energy	-3107.50265200	Eh
One Electron Energy	-5263.58042445	Eh
Two Electron Energy	2156.07777245	Eh
Potential Energy	-2972.26730646	Eh
Kinetic Energy	1483.74644116	Eh
Virial Ratio	2.00321782
Dispersion correction	-0.016936477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.19040	-15.81409	-0.62369
y	9.06747	-8.44947	0.61799
z	-2.49451	1.06524	-1.42927
μ [Debye]			4.26365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52086531	Eh
Final Single Point Energy	-1488.53780178
CPCM Dielectric	-0.03010903	Eh
Nuclear Repulsion	1618.98178669	Eh
Dispersion correction	-0.016936477	Eh

Report data

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