Propetamphos_CONF470_octanol

Title:	Propetamphos_CONF470_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394758
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_CONF470_octanol
S	-3.020319	-2.249844	0.906658
P	-2.382970	-0.629498	0.083654
O	-0.825067	-0.569870	-0.410333
O	3.589032	0.398603	-0.757387
O	-2.928172	-0.362574	-1.400285
O	3.142335	-0.356005	1.299422
N	-2.656862	0.711229	0.993643
C	4.994801	0.549158	-0.461793
C	-2.004853	2.013184	0.840784
C	0.319141	-0.558187	0.329978
C	5.245923	1.863128	0.252048
C	5.716521	0.470459	-1.790114
C	-2.161259	2.631001	-0.534615
C	1.404677	-0.138169	-0.342270
C	2.768231	-0.062057	0.184428
C	0.234225	-1.033248	1.734603
C	-4.336810	-0.371345	-1.629315
H	5.315028	-0.282381	0.170471
H	-0.943701	1.952717	1.102030
H	-2.467245	2.665472	1.581015
H	-3.002226	0.513368	1.921707
H	4.922233	2.709712	-0.356153
H	6.314307	1.977416	0.439850
H	4.737835	1.914865	1.214609
H	6.792009	0.540124	-1.625350
H	5.427911	1.286000	-2.455658
H	5.522236	-0.475346	-2.297448
H	-3.210624	2.703862	-0.822167
H	-1.747887	3.640000	-0.518779
H	-1.626995	2.079047	-1.307230
H	1.272697	0.168952	-1.372720
H	-0.168178	-2.046516	1.767447
H	-0.434366	-0.400776	2.322940
H	1.205944	-1.029732	2.212445
H	-4.765177	-1.351136	-1.413659
H	-4.847329	0.382547	-1.027602
H	-4.484140	-0.142426	-2.681868

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	1.925895
P2	O3	1.635433
P2	O5	1.603299
P2	N7	1.643364
O3	C10	1.362868
O4	C8	1.444378
O4	C15	1.331517
O5	C17	1.427162
O6	C15	1.212259
N7	H21	1.009816
N7	C9	1.464093
C8	C12	1.513773
C8	C11	1.516294
C8	H18	1.092593
C9	H20	1.089600
C9	H19	1.094509
C9	C13	1.515877
C10	C16	1.485215
C10	C14	1.344143
C11	H22	1.091507
C11	H23	1.090768
C11	H24	1.089658
C12	H25	1.090264
C12	H26	1.091491
C12	H27	1.090725
C13	H29	1.090507
C13	H28	1.090487
C13	H30	1.089507
C14	C15	1.463722
C14	H31	1.083314
C16	H32	1.090742
C16	H34	1.082859
C16	H33	1.092326
C17	H36	1.091348
C17	H37	1.087188
C17	H35	1.090869

Solvation input


CPCM Dielectric	-0.02584462Eh
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	-1488.52750330	Eh
Nuclear Repulsion	1589.97428962	Eh
Electronic Energy	-3078.50179292	Eh
One Electron Energy	-5205.06111909	Eh
Two Electron Energy	2126.55932617	Eh
Potential Energy	-2972.25532535	Eh
Kinetic Energy	1483.72782205	Eh
Virial Ratio	2.00323488
Dispersion correction	-0.017177479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.20348	-15.63998	-0.43650
y	17.31038	-14.97415	2.33623
z	-3.39042	3.16618	-0.22424
μ [Debye]			6.06780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5275033	Eh
Final Single Point Energy	-1488.54468078
CPCM Dielectric	-0.02584462	Eh
Nuclear Repulsion	1589.97428962	Eh
Dispersion correction	-0.017177479	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License