Propetamphos_CONF280_octanol

Title:	Propetamphos_CONF280_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394814
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_CONF280_octanol
S	-2.106002	-0.675263	2.191430
P	-2.114003	-0.075897	0.364534
O	-0.853205	0.864615	-0.096996
O	3.258332	0.020230	0.106740
O	-1.965490	-1.191461	-0.779101
O	2.730403	-2.111759	0.531533
N	-3.416720	0.828233	-0.029882
C	4.673106	-0.267285	0.053091
C	-3.626763	1.494063	-1.311008
C	0.481818	0.613143	-0.104343
C	5.378561	1.030087	0.384691
C	5.043749	-0.790411	-1.320871
C	-3.317304	2.978618	-1.266306
C	0.987994	-0.574901	0.268298
C	2.395981	-0.966792	0.308112
C	1.224358	1.823839	-0.572066
C	-2.871825	-2.295381	-0.798378
H	4.913781	-1.013458	0.813583
H	-4.665447	1.336867	-1.607929
H	-3.017269	1.000592	-2.068146
H	-3.940968	1.199185	0.750415
H	5.097501	1.398558	1.372048
H	5.160533	1.807208	-0.350302
H	6.456813	0.868613	0.388251
H	6.115959	-0.986108	-1.361590
H	4.808029	-0.059226	-2.096370
H	4.533001	-1.723323	-1.559364
H	-2.274412	3.163268	-1.008868
H	-3.509923	3.433720	-2.238778
H	-3.943052	3.489816	-0.532645
H	0.329249	-1.375442	0.576079
H	1.941985	1.579546	-1.351548
H	1.773295	2.289103	0.247290
H	0.529364	2.561098	-0.969261
H	-3.896189	-1.962753	-0.976662
H	-2.561834	-2.944815	-1.614410
H	-2.832288	-2.854600	0.138293

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	1.922720
P2	O3	1.639263
P2	N7	1.634040
P2	O5	1.604506
O3	C10	1.358521
O4	C8	1.444690
O4	C15	1.326051
O5	C17	1.428445
O6	C15	1.213550
N7	H21	1.010596
N7	C9	1.459017
C8	H18	1.092267
C8	C12	1.516182
C8	C11	1.513539
C9	C13	1.517124
C9	H19	1.091667
C9	H20	1.090071
C10	C16	1.495298
C10	C14	1.344070
C11	H24	1.090282
C11	H22	1.090706
C11	H23	1.091635
C12	H25	1.090683
C12	H26	1.091602
C12	H27	1.089985
C13	H28	1.089951
C13	H30	1.091395
C13	H29	1.090835
C14	C15	1.462050
C14	H31	1.081453
C16	H33	1.090480
C16	H32	1.087318
C16	H34	1.088270
C17	H36	1.088011
C17	H35	1.091672
C17	H37	1.091623

Solvation input


CPCM Dielectric	-0.02855049Eh
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	-1488.52939867	Eh
Nuclear Repulsion	1604.58409402	Eh
Electronic Energy	-3093.11349269	Eh
One Electron Energy	-5234.65823869	Eh
Two Electron Energy	2141.54474600	Eh
Potential Energy	-2972.26470389	Eh
Kinetic Energy	1483.73530522	Eh
Virial Ratio	2.00323110
Dispersion correction	-0.017204723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.96358	-12.96910	-1.00552
y	10.77602	-8.69141	2.08461
z	-13.73775	11.56570	-2.17205
μ [Debye]			8.06776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52939867	Eh
Final Single Point Energy	-1488.54660339
CPCM Dielectric	-0.02855049	Eh
Nuclear Repulsion	1604.58409402	Eh
Dispersion correction	-0.017204723	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License