Propetamphos_CONF158_water

Title:	Propetamphos_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394660
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_CONF158_water
S	-1.546365	-0.461729	2.386843
P	-1.985406	-0.323347	0.520390
O	-1.175950	-1.343718	-0.483439
O	3.019632	0.458641	0.340301
O	-3.409345	-0.898444	0.061602
O	3.107535	-1.169266	-1.192677
N	-1.870359	1.190410	-0.089070
C	4.449807	0.670131	0.289198
C	-2.016312	1.503759	-1.509568
C	0.150460	-1.347071	-0.783359
C	4.839720	1.257863	1.628298
C	4.800550	1.584365	-0.867386
C	-2.698005	2.840919	-1.707970
C	1.023775	-0.521630	-0.180247
C	2.465488	-0.477430	-0.428998
C	0.410537	-2.371674	-1.827854
C	-4.589700	-0.432332	0.722669
H	4.945903	-0.294533	0.163534
H	-2.605945	0.719805	-1.983866
H	-1.037803	1.500735	-1.995709
H	-1.305176	1.838961	0.442450
H	5.919237	1.404890	1.656925
H	4.575148	0.592367	2.450336
H	4.366683	2.226265	1.798073
H	4.315517	2.556060	-0.762446
H	4.519526	1.158522	-1.830238
H	5.878256	1.749342	-0.884453
H	-3.704461	2.836924	-1.288877
H	-2.134460	3.648257	-1.237949
H	-2.774012	3.065613	-2.771962
H	0.680789	0.167177	0.579748
H	-0.209082	-2.168438	-2.703014
H	0.126075	-3.357236	-1.453865
H	1.446985	-2.404990	-2.135838
H	-4.776760	0.618823	0.500350
H	-5.415758	-1.029822	0.345738
H	-4.517115	-0.566426	1.802738

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	1.922382
P2	O3	1.644399
P2	O5	1.602756
P2	N7	1.635890
O3	C10	1.359900
O4	C15	1.332338
O4	C8	1.446631
O5	C17	1.430912
O6	C15	1.214112
N7	H21	1.011219
N7	C9	1.461952
C8	C11	1.513489
C8	C12	1.515431
C8	H18	1.092007
C9	H19	1.089591
C9	H20	1.092622
C9	C13	1.513957
C10	C16	1.486076
C10	C14	1.344536
C11	H23	1.090243
C11	H22	1.089859
C11	H24	1.091050
C12	H27	1.090394
C12	H25	1.091082
C12	H26	1.089679
C13	H28	1.090233
C13	H30	1.090112
C13	H29	1.091007
C14	C15	1.463683
C14	H31	1.081521
C16	H33	1.091842
C16	H34	1.081753
C16	H32	1.091393
C17	H35	1.090570
C17	H37	1.090779
C17	H36	1.086942

Solvation input


CPCM Dielectric	-0.03179901Eh
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	-1488.52349473	Eh
Nuclear Repulsion	1603.06965092	Eh
Electronic Energy	-3091.59314566	Eh
One Electron Energy	-5231.41651494	Eh
Two Electron Energy	2139.82336929	Eh
Potential Energy	-2972.26171298	Eh
Kinetic Energy	1483.73821825	Eh
Virial Ratio	2.00322515
Dispersion correction	-0.016511705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.49167	-10.44998	-0.95831
y	14.18656	-12.19863	1.98792
z	-9.64208	8.43952	-1.20257
μ [Debye]			6.38814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52349473	Eh
Final Single Point Energy	-1488.54000644
CPCM Dielectric	-0.03179901	Eh
Nuclear Repulsion	1603.06965092	Eh
Dispersion correction	-0.016511705	Eh

Report data

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