Propetamphos_CONF118_octanol

Title:	Propetamphos_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394898
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_CONF118_octanol
S	-2.356643	0.029535	1.963634
P	-2.206748	-0.050054	0.046258
O	-0.676693	0.030471	-0.527461
O	3.839508	0.379691	-0.330254
O	-2.663597	-1.408001	-0.674047
O	3.211109	-1.655115	0.352144
N	-2.996436	1.130606	-0.771595
C	5.239753	0.051912	-0.204033
C	-3.167326	2.498878	-0.298768
C	0.429143	-0.669296	-0.139442
C	5.690479	0.219902	1.234753
C	5.976343	0.975353	-1.150894
C	-4.517447	3.049487	-0.711332
C	1.585909	-0.002121	-0.275718
C	2.926240	-0.544112	-0.038344
C	0.222166	-2.070382	0.308923
C	-3.976670	-1.925890	-0.450956
H	5.391748	-0.982772	-0.520134
H	-2.364997	3.138002	-0.676960
H	-3.083671	2.493974	0.787620
H	-3.016315	1.027287	-1.780130
H	6.753155	-0.012611	1.313851
H	5.159089	-0.446904	1.913721
H	5.546331	1.246869	1.575224
H	5.640243	0.844993	-2.180416
H	7.043013	0.752500	-1.121630
H	5.846434	2.023242	-0.874470
H	-4.625195	3.073033	-1.797436
H	-5.328973	2.446827	-0.301698
H	-4.635049	4.070460	-0.346685
H	1.542304	1.022865	-0.624090
H	1.157128	-2.539297	0.587927
H	-0.235596	-2.659302	-0.487652
H	-0.445412	-2.107000	1.172127
H	-4.739055	-1.260697	-0.860482
H	-4.028332	-2.884327	-0.963179
H	-4.167076	-2.080323	0.612282

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	1.924872
P2	O5	1.603612
P2	O3	1.636064
P2	N7	1.639039
O3	C10	1.364956
O4	C8	1.443626
O4	C15	1.331421
O5	C17	1.429034
O6	C15	1.211594
N7	H21	1.014008
N7	C9	1.457716
C8	C11	1.517063
C8	C12	1.513887
C8	H18	1.092517
C9	H20	1.089615
C9	C13	1.515324
C9	H19	1.093271
C10	C16	1.485568
C10	C14	1.342312
C11	H24	1.091495
C11	H23	1.089956
C11	H22	1.090687
C12	H26	1.090094
C12	H27	1.091493
C12	H25	1.090813
C13	H30	1.090497
C13	H28	1.091689
C13	H29	1.090676
C14	C15	1.465124
C14	H31	1.083449
C16	H33	1.091286
C16	H32	1.082533
C16	H34	1.091844
C17	H37	1.091137
C17	H35	1.091524
C17	H36	1.087954

Solvation input


CPCM Dielectric	-0.02452886Eh
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	-1488.53000541	Eh
Nuclear Repulsion	1559.70541111	Eh
Electronic Energy	-3048.23541652	Eh
One Electron Energy	-5145.02109245	Eh
Two Electron Energy	2096.78567593	Eh
Potential Energy	-2972.26539236	Eh
Kinetic Energy	1483.73538695	Eh
Virial Ratio	2.00323145
Dispersion correction	-0.015434434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.64990	-9.75507	-1.10516
y	6.79605	-5.99472	0.80132
z	-5.00576	3.06651	-1.93926
μ [Debye]			6.02799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53000541	Eh
Final Single Point Energy	-1488.54543984
CPCM Dielectric	-0.02452886	Eh
Nuclear Repulsion	1559.70541111	Eh
Dispersion correction	-0.015434434	Eh

Report data

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