Propetamphos_CONF76_water

Title:	Propetamphos_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394487
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_CONF76_water
S	-2.652879	-0.807683	1.507363
P	-2.068775	-0.096247	-0.184729
O	-0.879998	1.023658	-0.088747
O	3.473905	-0.310431	-0.575308
O	-1.345890	-1.121242	-1.181841
O	3.082351	0.290351	1.546246
N	-3.237482	0.623142	-1.081426
C	4.868333	-0.591092	-0.316368
C	-4.323523	1.407617	-0.504659
C	0.308705	0.850109	0.588160
C	5.577721	-0.455792	-1.646363
C	5.018459	-1.978421	0.276556
C	-3.909431	2.784767	-0.021955
C	1.330018	0.321011	-0.097151
C	2.690370	0.113901	0.411887
C	0.262365	1.370929	1.975780
C	-1.908536	-2.406891	-1.452155
H	5.257255	0.156219	0.378633
H	-4.759176	0.833161	0.312246
H	-5.094294	1.491387	-1.270067
H	-2.946134	0.927696	-2.003948
H	6.642527	-0.642699	-1.510724
H	5.467122	0.546282	-2.061315
H	5.202874	-1.176924	-2.374532
H	4.634352	-2.738554	-0.405514
H	4.503784	-2.078419	1.231605
H	6.074563	-2.186773	0.448561
H	-3.208575	2.722025	0.811751
H	-3.438499	3.359181	-0.820516
H	-4.782161	3.342054	0.319674
H	1.165830	0.040980	-1.129628
H	-0.129335	2.389543	1.970958
H	1.232578	1.369522	2.456639
H	-0.425977	0.767464	2.571532
H	-1.131160	-2.997089	-1.930888
H	-2.218638	-2.905948	-0.533431
H	-2.762396	-2.324349	-2.124358

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	1.926264
P2	N7	1.639348
P2	O5	1.602314
P2	O3	1.636029
O3	C10	1.378890
O4	C8	1.445770
O4	C15	1.329864
O5	C17	1.429172
O6	C15	1.213076
N7	H21	1.014240
N7	C9	1.458611
C8	C12	1.516172
C8	C11	1.513415
C8	H18	1.092136
C9	H19	1.089554
C9	H20	1.089475
C9	C13	1.516910
C10	C16	1.482866
C10	C14	1.338909
C11	H22	1.089561
C11	H24	1.091225
C11	H23	1.090215
C12	H25	1.091128
C12	H27	1.090116
C12	H26	1.089499
C13	H28	1.090964
C13	H30	1.090384
C13	H29	1.090609
C14	H31	1.082305
C14	C15	1.467165
C16	H32	1.091342
C16	H33	1.082839
C16	H34	1.092202
C17	H37	1.089838
C17	H35	1.087121
C17	H36	1.090539

Solvation input


CPCM Dielectric	-0.02913585Eh
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	-1488.52090813	Eh
Nuclear Repulsion	1591.12005064	Eh
Electronic Energy	-3079.64095877	Eh
One Electron Energy	-5208.11468642	Eh
Two Electron Energy	2128.47372765	Eh
Potential Energy	-2972.26203364	Eh
Kinetic Energy	1483.74112551	Eh
Virial Ratio	2.00322144
Dispersion correction	-0.016164096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.47535	-10.95928	-0.48392
y	1.21266	-0.91984	0.29282
z	-5.68020	3.18536	-2.49483
μ [Debye]			6.50230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52090813	Eh
Final Single Point Energy	-1488.53707223
CPCM Dielectric	-0.02913585	Eh
Nuclear Repulsion	1591.12005064	Eh
Dispersion correction	-0.016164096	Eh

Report data

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