Propetamphos_CONF94_water

Title:	Propetamphos_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394469
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_CONF94_water
S	-2.564396	-1.010918	2.089109
P	-2.254416	-0.106720	0.418213
O	-0.694394	0.251788	0.079466
O	3.818470	0.545851	0.069845
O	-2.596896	-0.910540	-0.927477
O	3.212373	-1.594747	-0.182978
N	-3.006188	1.339414	0.288513
C	5.225089	0.231589	-0.041674
C	-2.820051	2.257997	-0.833277
C	0.413824	-0.540736	0.016342
C	5.962060	1.349663	0.663158
C	5.619995	0.113858	-1.500606
C	-4.087714	3.035536	-1.118323
C	1.571508	0.138645	0.082242
C	2.914276	-0.427538	-0.027264
C	0.211749	-2.001087	-0.157115
C	-3.922369	-1.406480	-1.136665
H	5.420752	-0.710695	0.474675
H	-2.538492	1.682787	-1.714741
H	-1.995849	2.945131	-0.628080
H	-3.271917	1.772533	1.162710
H	5.786862	2.312501	0.180598
H	7.033350	1.152315	0.633817
H	5.668410	1.426824	1.710284
H	5.093446	-0.693543	-2.008543
H	6.687590	-0.095712	-1.571176
H	5.426603	1.044778	-2.035894
H	-4.903825	2.371454	-1.403352
H	-4.404043	3.612208	-0.247818
H	-3.918733	3.736395	-1.935758
H	1.517140	1.212931	0.207615
H	-0.455557	-2.394768	0.610803
H	1.149462	-2.538677	-0.099078
H	-0.242128	-2.209014	-1.127150
H	-4.632816	-0.588228	-1.255376
H	-3.897251	-1.992882	-2.051181
H	-4.239295	-2.045282	-0.311391

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	1.924982
P2	N7	1.635019
P2	O3	1.636138
P2	O5	1.604463
O3	C10	1.363901
O4	C8	1.445605
O4	C15	1.332097
O5	C17	1.430592
O6	C15	1.214696
N7	C9	1.461798
N7	H21	1.011150
C8	C11	1.513276
C8	H18	1.092154
C8	C12	1.516013
C9	H20	1.092505
C9	H19	1.089551
C9	C13	1.514195
C10	C14	1.343925
C10	C16	1.484435
C11	H23	1.089711
C11	H24	1.090255
C11	H22	1.091153
C12	H26	1.090256
C12	H25	1.089564
C12	H27	1.091121
C13	H30	1.089935
C13	H28	1.090084
C13	H29	1.091052
C14	H31	1.082943
C14	C15	1.461363
C16	H34	1.090966
C16	H33	1.082440
C16	H32	1.090862
C17	H37	1.090682
C17	H36	1.086664
C17	H35	1.090121

Solvation input


CPCM Dielectric	-0.02941662Eh
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	-1488.52247040	Eh
Nuclear Repulsion	1562.79790720	Eh
Electronic Energy	-3051.32037760	Eh
One Electron Energy	-5151.08155484	Eh
Two Electron Energy	2099.76117724	Eh
Potential Energy	-2972.25934936	Eh
Kinetic Energy	1483.73687896	Eh
Virial Ratio	2.00322536
Dispersion correction	-0.015893126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.31390	-11.38869	-1.07479
y	9.56246	-7.71192	1.85055
z	-11.68586	10.13961	-1.54625
μ [Debye]			6.71082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5224704	Eh
Final Single Point Energy	-1488.53836353
CPCM Dielectric	-0.02941662	Eh
Nuclear Repulsion	1562.7979072	Eh
Dispersion correction	-0.015893126	Eh

Report data

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