Propetamphos_CONF121_octanol

Title:	Propetamphos_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394894
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_CONF121_octanol
S	-2.519846	-0.100704	1.955870
P	-2.205273	-0.021713	0.058468
O	-0.635614	0.130003	-0.377872
O	3.883461	0.332541	-0.399653
O	-2.566430	-1.324119	-0.805304
O	3.233104	-1.654552	0.395917
N	-2.952114	1.206624	-0.723868
C	5.281296	-0.007135	-0.278280
C	-3.278459	2.506491	-0.152358
C	0.456936	-0.610188	-0.034310
C	5.758833	0.251216	1.137802
C	6.011085	0.840794	-1.298228
C	-4.623166	2.994154	-0.652297
C	1.627742	0.016030	-0.236896
C	2.960228	-0.553716	-0.031875
C	0.229500	-1.993786	0.455557
C	-3.878418	-1.884923	-0.719823
H	5.414402	-1.062688	-0.526242
H	-2.498534	3.234039	-0.390600
H	-3.297820	2.404469	0.931937
H	-2.882923	1.194388	-1.734876
H	5.632556	1.300361	1.411201
H	6.819822	0.011070	1.216149
H	5.230609	-0.361636	1.868219
H	5.659480	0.640394	-2.311072
H	7.076465	0.612132	-1.267827
H	5.892619	1.906588	-1.095240
H	-4.631389	3.100873	-1.738514
H	-5.420222	2.304992	-0.372022
H	-4.852258	3.970541	-0.224310
H	1.597877	1.031826	-0.611974
H	-0.244582	-2.599072	-0.318725
H	-0.431250	-1.994756	1.324083
H	1.160054	-2.469840	0.737372
H	-4.153367	-2.096723	0.314393
H	-4.620900	-1.217916	-1.159608
H	-3.859420	-2.816837	-1.279234

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	1.924923
P2	O3	1.636227
P2	O5	1.603994
P2	N7	1.636653
O3	C10	1.363665
O4	C8	1.443625
O4	C15	1.331567
O5	C17	1.429378
O6	C15	1.212150
N7	H21	1.013447
N7	C9	1.456976
C8	H18	1.092426
C8	C11	1.516600
C8	C12	1.513892
C9	H20	1.089256
C9	C13	1.515253
C9	H19	1.092872
C10	C14	1.343122
C10	C16	1.485274
C11	H22	1.091512
C11	H24	1.090008
C11	H23	1.090645
C12	H26	1.090067
C12	H27	1.091401
C12	H25	1.090706
C13	H29	1.090319
C13	H28	1.091478
C13	H30	1.090407
C14	H31	1.083244
C14	C15	1.463613
C16	H32	1.091163
C16	H34	1.082579
C16	H33	1.091297
C17	H37	1.087090
C17	H36	1.090683
C17	H35	1.090898

Solvation input


CPCM Dielectric	-0.02432437Eh
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	-1488.52956812	Eh
Nuclear Repulsion	1557.20650768	Eh
Electronic Energy	-3045.73607580	Eh
One Electron Energy	-5139.97222298	Eh
Two Electron Energy	2094.23614719	Eh
Potential Energy	-2972.27352966	Eh
Kinetic Energy	1483.74396154	Eh
Virial Ratio	2.00322536
Dispersion correction	-0.015365125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.79311	-9.85255	-1.05944
y	6.73346	-5.81654	0.91693
z	-5.56695	3.59204	-1.97491
μ [Debye]			6.15484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52956812	Eh
Final Single Point Energy	-1488.54493324
CPCM Dielectric	-0.02432437	Eh
Nuclear Repulsion	1557.20650768	Eh
Dispersion correction	-0.015365125	Eh

Report data

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