Propetamphos_CONF307_gas

Title:	Propetamphos_CONF307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394993
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_CONF307_gas
S	-1.507412	1.418004	1.376645
P	-2.158328	-0.008630	0.279345
O	-1.085168	-1.158944	-0.156719
O	3.272868	-0.002665	0.733995
O	-3.250332	-0.981032	0.944111
O	2.966536	-0.357279	-1.454841
N	-2.822392	0.435562	-1.165941
C	4.670596	0.264668	0.545412
C	-3.533019	1.687552	-1.383872
C	0.142903	-0.904394	-0.718227
C	5.448394	-1.038041	0.483269
C	5.097412	1.138560	1.707820
C	-3.353188	2.169897	-2.811101
C	1.145199	-0.559465	0.094234
C	2.530517	-0.306241	-0.331871
C	0.150649	-1.109472	-2.191040
C	-3.031734	-1.530282	2.237517
H	4.805448	0.811289	-0.391407
H	-3.128498	2.420376	-0.686877
H	-4.596776	1.580302	-1.150198
H	-3.136496	-0.330114	-1.747546
H	6.513309	-0.829827	0.373823
H	5.143960	-1.648409	-0.365475
H	5.312794	-1.617448	1.397693
H	6.148402	1.407457	1.602050
H	4.978371	0.620788	2.660434
H	4.518147	2.060772	1.745256
H	-2.299620	2.331998	-3.035409
H	-3.747989	1.452576	-3.533043
H	-3.883764	3.109443	-2.963721
H	0.939360	-0.452201	1.150667
H	-0.276326	-2.085071	-2.430740
H	1.148570	-1.044513	-2.606953
H	-0.478366	-0.354046	-2.668119
H	-2.754244	-0.754227	2.953191
H	-3.966919	-1.989063	2.550720
H	-2.251343	-2.293098	2.216305

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	1.913908
P2	N7	1.651405
P2	O5	1.606223
P2	O3	1.632497
O3	C10	1.374134
O4	C8	1.435505
O4	C15	1.333909
O5	C17	1.422097
O6	C15	1.205728
N7	C9	1.456009
N7	H21	1.011526
C8	H18	1.092982
C8	C12	1.515603
C8	C11	1.518513
C9	H19	1.089252
C9	H20	1.094388
C9	C13	1.517227
C10	C14	1.335540
C10	C16	1.487042
C11	H22	1.090585
C11	H24	1.090995
C11	H23	1.088851
C12	H25	1.089988
C12	H26	1.090748
C12	H27	1.089690
C13	H28	1.089310
C13	H30	1.089748
C13	H29	1.091612
C14	H31	1.081631
C14	C15	1.471324
C16	H32	1.091585
C16	H33	1.083074
C16	H34	1.092672
C17	H35	1.091536
C17	H36	1.087726
C17	H37	1.091489

Total SCF energy

	Value	Units
Total Energy	-1488.51098084	Eh
Nuclear Repulsion	1589.44739737	Eh
Electronic Energy	-3077.95837821	Eh
One Electron Energy	-5204.14987931	Eh
Two Electron Energy	2126.19150109	Eh
Potential Energy	-2972.31142167	Eh
Kinetic Energy	1483.80044082	Eh
Virial Ratio	2.00317465
Dispersion correction	-0.015865631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.66388	-11.35170	-0.68782
y	1.45104	-1.97056	-0.51952
z	-5.18121	4.92456	-0.25666
μ [Debye]			2.28601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51098084	Eh
Final Single Point Energy	-1488.52684648
Nuclear Repulsion	1589.44739737	Eh
Dispersion correction	-0.015865631	Eh

Report data

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