Propetamphos_CONF37_octanol

Title:	Propetamphos_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394781
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_CONF37_octanol
S	-1.904335	0.101244	2.087118
P	-2.221685	-0.169996	0.210568
O	-1.314505	-1.352302	-0.487894
O	2.816485	0.634623	0.213397
O	-3.653668	-0.771062	-0.180048
O	3.026943	-1.456636	-0.550324
N	-2.023081	1.125563	-0.763361
C	4.245598	0.832611	0.243098
C	-2.023848	2.522969	-0.353879
C	0.036945	-1.470498	-0.551887
C	4.503062	1.896249	1.288826
C	4.741848	1.240060	-1.130666
C	-0.872497	3.283057	-0.980381
C	0.862032	-0.484865	-0.160548
C	2.325551	-0.532178	-0.201269
C	0.391173	-2.804534	-1.103971
C	-4.135665	-1.979891	0.411447
H	4.728467	-0.098225	0.549651
H	-1.949685	2.557622	0.732122
H	-2.975464	2.988053	-0.621961
H	-2.121000	0.966710	-1.759378
H	4.130957	1.593572	2.268372
H	4.037741	2.846400	1.020457
H	5.576054	2.064935	1.381244
H	5.818508	1.410366	-1.096144
H	4.267647	2.165852	-1.461367
H	4.556920	0.470647	-1.880227
H	-0.900592	4.328176	-0.670224
H	0.088860	2.865666	-0.678589
H	-0.924778	3.261574	-2.070286
H	0.451642	0.438499	0.223580
H	0.035447	-3.588046	-0.431084
H	1.457394	-2.928593	-1.243260
H	-0.107965	-2.954789	-2.063183
H	-5.193840	-2.049470	0.171745
H	-3.620636	-2.849935	0.003045
H	-4.017861	-1.967230	1.496088

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	1.922426
P2	O5	1.601386
P2	O3	1.645804
P2	N7	1.632928
O3	C10	1.358117
O4	C8	1.443068
O4	C15	1.332062
O5	C17	1.429495
O6	C15	1.211781
N7	H21	1.013347
N7	C9	1.456166
C8	C12	1.516412
C8	C11	1.513658
C8	H18	1.092517
C9	H19	1.089082
C9	H20	1.092586
C9	C13	1.515205
C10	C16	1.486582
C10	C14	1.343647
C11	H23	1.091482
C11	H24	1.090095
C11	H22	1.090681
C12	H25	1.090593
C12	H26	1.091476
C12	H27	1.089971
C13	H28	1.090532
C13	H30	1.091370
C13	H29	1.090642
C14	C15	1.464850
C14	H31	1.081007
C16	H33	1.082414
C16	H34	1.091697
C16	H32	1.092341
C17	H36	1.090424
C17	H37	1.091093
C17	H35	1.087213

Solvation input


CPCM Dielectric	-0.02482264Eh
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	-1488.53077179	Eh
Nuclear Repulsion	1611.19720360	Eh
Electronic Energy	-3099.72797539	Eh
One Electron Energy	-5247.93636009	Eh
Two Electron Energy	2148.20838469	Eh
Potential Energy	-2972.27393392	Eh
Kinetic Energy	1483.74316213	Eh
Virial Ratio	2.00322671
Dispersion correction	-0.016427899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.17620	-15.92616	-0.74996
y	10.39273	-9.68268	0.71006
z	-6.65389	5.18404	-1.46985
μ [Debye]			4.56610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53077179	Eh
Final Single Point Energy	-1488.54719969
CPCM Dielectric	-0.02482264	Eh
Nuclear Repulsion	1611.1972036	Eh
Dispersion correction	-0.016427899	Eh

Report data

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