Propetamphos_CONF127_gas

Title:	Propetamphos_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395068
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_CONF127_gas
S	-2.567303	-0.108921	1.914906
P	-2.190652	-0.009759	0.039587
O	-0.631226	0.150670	-0.396697
O	3.895473	0.341757	-0.430745
O	-2.560760	-1.293705	-0.858335
O	3.234502	-1.640295	0.371984
N	-2.927259	1.233300	-0.754575
C	5.279166	-0.016670	-0.306073
C	-3.298438	2.506256	-0.156632
C	0.466742	-0.583613	-0.045361
C	5.756067	0.188074	1.121078
C	6.030430	0.853299	-1.294209
C	-4.659318	2.966149	-0.645234
C	1.635338	0.026983	-0.286021
C	2.967067	-0.546934	-0.062242
C	0.244215	-1.944374	0.511369
C	-3.851614	-1.874872	-0.723579
H	5.401053	-1.068224	-0.579040
H	-2.540110	3.266231	-0.366888
H	-3.317025	2.369934	0.924053
H	-2.794915	1.255987	-1.756906
H	5.630944	1.226904	1.430049
H	6.816134	-0.057360	1.195846
H	5.219896	-0.451222	1.820122
H	5.675856	0.696476	-2.312701
H	7.092782	0.610272	-1.269715
H	5.923795	1.911862	-1.053683
H	-4.674834	3.106703	-1.727470
H	-5.428561	2.239120	-0.387376
H	-4.925023	3.919725	-0.189054
H	1.609389	1.029061	-0.693467
H	-0.350728	-1.889781	1.424515
H	1.187722	-2.426336	0.736244
H	-0.305480	-2.561136	-0.200608
H	-4.633958	-1.174486	-1.022051
H	-3.878512	-2.740556	-1.380566
H	-4.035520	-2.192613	0.303667

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	1.915338
P2	N7	1.648781
P2	O3	1.627234
P2	O5	1.609895
O3	C10	1.366800
O4	C8	1.434789
O4	C15	1.336976
O5	C17	1.422047
O6	C15	1.206446
N7	H21	1.011285
N7	C9	1.454554
C8	H18	1.093221
C8	C11	1.518590
C8	C12	1.515802
C9	H19	1.093998
C9	H20	1.089408
C9	C13	1.517309
C10	C14	1.340284
C10	C16	1.486989
C11	H22	1.091003
C11	H24	1.088504
C11	H23	1.090674
C12	H26	1.090071
C12	H27	1.090770
C12	H25	1.089790
C13	H28	1.091435
C13	H29	1.089402
C13	H30	1.089957
C14	H31	1.082056
C14	C15	1.467297
C16	H34	1.090629
C16	H33	1.083080
C16	H32	1.091226
C17	H35	1.091645
C17	H36	1.087090
C17	H37	1.090878

Total SCF energy

	Value	Units
Total Energy	-1488.51160857	Eh
Nuclear Repulsion	1558.81885548	Eh
Electronic Energy	-3047.33046405	Eh
One Electron Energy	-5142.72569305	Eh
Two Electron Energy	2095.39522900	Eh
Potential Energy	-2972.30569505	Eh
Kinetic Energy	1483.79408649	Eh
Virial Ratio	2.00317936
Dispersion correction	-0.015362743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.85685	-9.60330	-0.74645
y	6.58710	-5.93269	0.65441
z	-5.10876	3.81790	-1.29086
μ [Debye]			4.13913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51160857	Eh
Final Single Point Energy	-1488.52697131
Nuclear Repulsion	1558.81885548	Eh
Dispersion correction	-0.015362743	Eh

Report data

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