Propetamphos_CONF7_octanol

Title:	Propetamphos_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394725
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_CONF7_octanol
S	-2.485426	0.991233	1.741313
P	-2.242682	0.080478	0.062965
O	-0.720471	-0.430986	-0.255104
O	3.746151	-0.985684	0.297388
O	-2.968030	-1.342721	-0.061930
O	3.305693	1.144702	-0.220772
N	-2.674927	0.912041	-1.283010
C	5.166425	-0.734620	0.358774
C	-3.795859	1.844601	-1.323093
C	0.444986	0.276414	-0.231456
C	5.764585	-0.756031	-1.034782
C	5.746612	-1.810292	1.252177
C	-5.156214	1.174485	-1.388489
C	1.539393	-0.466470	-0.000558
C	2.921270	0.017111	0.002533
C	0.363324	1.732492	-0.512332
C	-2.831401	-2.341805	0.950164
H	5.333473	0.242913	0.817400
H	-3.645370	2.483524	-2.193645
H	-3.731113	2.491577	-0.448338
H	-2.484476	0.444679	-2.162317
H	6.839617	-0.582733	-0.973212
H	5.345607	0.018926	-1.676171
H	5.609339	-1.723674	-1.515534
H	5.304081	-1.786341	2.248796
H	6.819307	-1.651761	1.364333
H	5.598705	-2.806667	0.831700
H	-5.943582	1.923665	-1.480520
H	-5.229414	0.507208	-2.248592
H	-5.357290	0.591578	-0.488555
H	1.403120	-1.524251	0.190030
H	-0.034616	1.903067	-1.513851
H	1.334646	2.205022	-0.441557
H	-0.307700	2.226383	0.192720
H	-3.065965	-1.940582	1.937097
H	-3.539856	-3.131541	0.710975
H	-1.823892	-2.759832	0.960641

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	1.924903
P2	O3	1.637037
P2	O5	1.602256
P2	N7	1.640116
O3	C10	1.363548
O4	C8	1.443600
O4	C15	1.331528
O5	C17	1.428695
O6	C15	1.212068
N7	C9	1.458685
N7	H21	1.013844
C8	C12	1.513888
C8	C11	1.516658
C8	H18	1.092618
C9	H19	1.090289
C9	C13	1.517860
C9	H20	1.089939
C10	C16	1.485168
C10	C14	1.342728
C11	H22	1.090650
C11	H24	1.091585
C11	H23	1.089716
C12	H26	1.090131
C12	H25	1.090714
C12	H27	1.091531
C13	H30	1.090914
C13	H28	1.090729
C13	H29	1.091052
C14	C15	1.464051
C14	H31	1.083418
C16	H32	1.091097
C16	H33	1.082479
C16	H34	1.091467
C17	H37	1.090839
C17	H35	1.090888
C17	H36	1.087567

Solvation input


CPCM Dielectric	-0.02428826Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52969017	Eh
Nuclear Repulsion	1569.86819863	Eh
Electronic Energy	-3058.39788880	Eh
One Electron Energy	-5165.17190358	Eh
Two Electron Energy	2106.77401477	Eh
Potential Energy	-2972.27644710	Eh
Kinetic Energy	1483.74675693	Eh
Virial Ratio	2.00322355
Dispersion correction	-0.016015300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15739	-10.67995	-0.52256
y	-3.16359	2.06668	-1.09691
z	-6.07960	4.63138	-1.44822
μ [Debye]			4.80502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52969017	Eh
Final Single Point Energy	-1488.54570547
CPCM Dielectric	-0.02428826	Eh
Nuclear Repulsion	1569.86819863	Eh
Dispersion correction	-0.016015300	Eh

Report data

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