Propetamphos_CONF379_gas

Title:	Propetamphos_CONF379_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394976
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_CONF379_gas
S	-1.852640	0.120445	2.321318
P	-2.109225	0.046730	0.424118
O	-1.026334	-0.862358	-0.401630
O	3.175581	-0.242435	0.072063
O	-3.434385	-0.674797	-0.122892
O	2.863639	1.525614	-1.261825
N	-2.121352	1.510435	-0.315591
C	4.584945	0.022190	0.178188
C	-2.380916	1.751353	-1.726094
C	0.327975	-0.780899	-0.156291
C	5.320476	-0.516631	-1.035757
C	5.039677	-0.634744	1.466108
C	-3.817977	2.145141	-2.022084
C	0.994850	0.235512	-0.714062
C	2.426922	0.570945	-0.670325
C	0.799303	-1.910996	0.686096
C	-3.744969	-2.002872	0.274941
H	4.737537	1.102289	0.244318
H	-2.115599	0.851593	-2.282260
H	-1.695256	2.529212	-2.070114
H	-2.163611	2.302418	0.305168
H	4.995406	-0.028732	-1.952919
H	5.171479	-1.592583	-1.138738
H	6.390780	-0.337063	-0.928263
H	6.099854	-0.439487	1.626884
H	4.902741	-1.716715	1.431957
H	4.494023	-0.246520	2.325821
H	-3.947988	2.341728	-3.086788
H	-4.506509	1.352681	-1.734037
H	-4.099137	3.051102	-1.483698
H	0.429937	0.941996	-1.307459
H	0.365856	-1.813189	1.684169
H	1.876813	-1.954596	0.772362
H	0.437197	-2.851553	0.267320
H	-3.633858	-2.127846	1.353779
H	-4.781966	-2.183721	0.001860
H	-3.109936	-2.727008	-0.237760

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	1.915891
P2	O3	1.637362
P2	O5	1.604952
P2	N7	1.640045
O3	C10	1.378760
O4	C15	1.331622
O4	C8	1.437914
O5	C17	1.420745
O6	C15	1.204984
N7	C9	1.454281
N7	H21	1.007157
C8	H18	1.092827
C8	C11	1.518221
C8	C12	1.515613
C9	H19	1.090542
C9	C13	1.519152
C9	H20	1.092494
C10	C16	1.486232
C10	C14	1.337506
C11	H24	1.090573
C11	H23	1.091090
C11	H22	1.088532
C12	H27	1.089753
C12	H25	1.089931
C12	H26	1.091137
C13	H28	1.090479
C13	H29	1.088596
C13	H30	1.090723
C14	C15	1.471482
C14	H31	1.081835
C16	H32	1.092516
C16	H33	1.081837
C16	H34	1.091394
C17	H36	1.087494
C17	H35	1.091721
C17	H37	1.091101

Total SCF energy

	Value	Units
Total Energy	-1488.51038879	Eh
Nuclear Repulsion	1608.02292908	Eh
Electronic Energy	-3096.53331787	Eh
One Electron Energy	-5241.00913179	Eh
Two Electron Energy	2144.47581392	Eh
Potential Energy	-2972.30286339	Eh
Kinetic Energy	1483.79247459	Eh
Virial Ratio	2.00317963
Dispersion correction	-0.017249216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.47850	-11.72990	-0.25140
y	-3.70884	3.01377	-0.69507
z	-6.60210	6.08943	-0.51266
μ [Debye]			2.28642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51038879	Eh
Final Single Point Energy	-1488.52763801
Nuclear Repulsion	1608.02292908	Eh
Dispersion correction	-0.017249216	Eh

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