Propetamphos_CONF221_water

Title:	Propetamphos_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394626
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_CONF221_water
S	-1.223952	2.509008	-0.852188
P	-1.869529	0.764943	-0.357590
O	-1.158435	-0.487578	-1.142932
O	3.120343	0.106780	0.547321
O	-1.587912	0.261935	1.140175
O	2.996714	-1.700323	-0.765592
N	-3.454032	0.523390	-0.677220
C	4.499315	-0.160655	0.888969
C	-4.312690	-0.474584	-0.036377
C	0.121783	-0.942132	-1.078538
C	4.564985	-1.167226	2.020988
C	5.107578	1.171781	1.268675
C	-3.916438	-1.910052	-0.318112
C	1.083279	-0.288263	-0.405081
C	2.469775	-0.731644	-0.258068
C	0.224461	-2.209640	-1.847968
C	-1.784356	1.150141	2.245159
H	5.014181	-0.554275	0.010041
H	-5.313606	-0.294357	-0.424245
H	-4.363544	-0.306545	1.042281
H	-3.926364	1.311901	-1.093308
H	5.606718	-1.344635	2.289146
H	4.129096	-2.127739	1.747237
H	4.050318	-0.794039	2.907797
H	5.058543	1.884749	0.445265
H	6.158242	1.031028	1.521403
H	4.610777	1.607463	2.136918
H	-2.964497	-2.177043	0.140181
H	-4.671585	-2.577219	0.097878
H	-3.851671	-2.103474	-1.388719
H	0.854568	0.643649	0.093603
H	-0.100790	-2.041075	-2.876293
H	-0.446449	-2.956041	-1.417794
H	1.228522	-2.611858	-1.864349
H	-2.841986	1.371908	2.391370
H	-1.399330	0.642564	3.126024
H	-1.236971	2.081848	2.100920

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	1.924360
P2	O5	1.604875
P2	N7	1.634369
P2	O3	1.640496
O3	C10	1.360046
O4	C8	1.445617
O4	C15	1.332233
O5	C17	1.431255
O6	C15	1.213913
N7	H21	1.008948
N7	C9	1.464215
C8	H18	1.092034
C8	C12	1.513125
C8	C11	1.516234
C9	C13	1.515572
C9	H20	1.092852
C9	H19	1.088465
C10	C16	1.486318
C10	C14	1.343713
C11	H22	1.090225
C11	H24	1.091137
C11	H23	1.089736
C12	H26	1.089760
C12	H27	1.091089
C12	H25	1.090290
C13	H28	1.089729
C13	H29	1.090141
C13	H30	1.089865
C14	H31	1.081413
C14	C15	1.463069
C16	H32	1.091629
C16	H34	1.081751
C16	H33	1.091918
C17	H37	1.090190
C17	H36	1.087107
C17	H35	1.090477

Solvation input


CPCM Dielectric	-0.03151586Eh
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	-1488.52089266	Eh
Nuclear Repulsion	1611.68744599	Eh
Electronic Energy	-3100.20833864	Eh
One Electron Energy	-5249.22981036	Eh
Two Electron Energy	2149.02147171	Eh
Potential Energy	-2972.26209388	Eh
Kinetic Energy	1483.74120123	Eh
Virial Ratio	2.00322138
Dispersion correction	-0.016844612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.29625	-8.32910	-2.03285
y	-9.90977	9.52443	-0.38534
z	11.31573	-9.67012	1.64561
μ [Debye]			6.71968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52089266	Eh
Final Single Point Energy	-1488.53773727
CPCM Dielectric	-0.03151586	Eh
Nuclear Repulsion	1611.68744599	Eh
Dispersion correction	-0.016844612	Eh

Report data

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