Propetamphos_CONF206_water

Title:	Propetamphos_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394630
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_CONF206_water
S	-1.258429	2.648636	-0.202734
P	-1.904641	0.835094	-0.243567
O	-1.108635	-0.219771	-1.208554
O	3.185141	0.123765	0.528397
O	-1.769180	0.006870	1.122648
O	2.809461	-1.859548	-0.439382
N	-3.447831	0.703849	-0.777658
C	4.553619	-0.221580	0.845562
C	-4.102953	-0.529763	-1.220813
C	0.131332	-0.767942	-1.075699
C	4.604762	-1.060348	2.107550
C	5.294957	1.089046	0.996753
C	-4.139984	-1.626754	-0.176000
C	1.076926	-0.208071	-0.303775
C	2.416767	-0.760638	-0.103981
C	0.222712	-1.994350	-1.912302
C	-2.211245	0.588205	2.351869
H	4.979744	-0.781106	0.010144
H	-3.645288	-0.906297	-2.139141
H	-5.122659	-0.245500	-1.474950
H	-3.790141	1.542248	-1.225816
H	4.172851	-0.523933	2.953853
H	5.643684	-1.285221	2.350266
H	4.082302	-2.009771	1.995320
H	4.898457	1.681813	1.822564
H	5.246167	1.685422	0.085532
H	6.345485	0.887984	1.204904
H	-4.769476	-2.438684	-0.540203
H	-3.156602	-2.049895	0.025036
H	-4.563889	-1.270970	0.763267
H	0.877126	0.727938	0.202424
H	-0.275518	-1.824430	-2.868206
H	-0.298952	-2.818989	-1.418464
H	1.244488	-2.300454	-2.099892
H	-1.599807	1.451076	2.616491
H	-3.257739	0.890372	2.299735
H	-2.101624	-0.176796	3.115989

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	1.925667
P2	O5	1.603386
P2	N7	1.638265
P2	O3	1.636327
O3	C10	1.362226
O4	C8	1.446578
O4	C15	1.331341
O5	C17	1.429810
O6	C15	1.214210
N7	H21	1.010413
N7	C9	1.465391
C8	C12	1.513334
C8	H18	1.092051
C8	C11	1.516167
C9	H19	1.092960
C9	H20	1.088665
C9	C13	1.515386
C10	C16	1.487391
C10	C14	1.342933
C11	H22	1.091108
C11	H24	1.089479
C11	H23	1.090338
C12	H27	1.089661
C12	H25	1.091123
C12	H26	1.090123
C13	H29	1.089268
C13	H30	1.090184
C13	H28	1.090016
C14	H31	1.082714
C14	C15	1.463018
C16	H32	1.091265
C16	H34	1.083012
C16	H33	1.093636
C17	H37	1.086795
C17	H35	1.090150
C17	H36	1.090492

Solvation input


CPCM Dielectric	-0.03004354Eh
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	-1488.52136187	Eh
Nuclear Repulsion	1609.02687467	Eh
Electronic Energy	-3097.54823655	Eh
One Electron Energy	-5243.89070893	Eh
Two Electron Energy	2146.34247238	Eh
Potential Energy	-2972.25256599	Eh
Kinetic Energy	1483.73120412	Eh
Virial Ratio	2.00322845
Dispersion correction	-0.016865367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.27951	-8.07464	-1.79513
y	-10.87830	10.19818	-0.68012
z	7.36100	-6.97637	0.38463
μ [Debye]			4.97635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52136187	Eh
Final Single Point Energy	-1488.53822724
CPCM Dielectric	-0.03004354	Eh
Nuclear Repulsion	1609.02687467	Eh
Dispersion correction	-0.016865367	Eh

Report data

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