Propetamphos_CONF17_octanol

Title:	Propetamphos_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394866
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_CONF17_octanol
S	-1.426803	0.219441	2.353230
P	-2.005102	0.125089	0.522649
O	-1.277024	-1.045875	-0.375759
O	3.050039	0.573256	0.004594
O	-3.514002	-0.351218	0.272203
O	2.999932	-1.428702	-0.991271
N	-1.840327	1.499025	-0.341081
C	4.493335	0.613139	0.000721
C	-2.214805	1.683115	-1.739828
C	0.044623	-1.248314	-0.613143
C	5.032125	-0.150753	1.194435
C	4.876704	2.076981	0.030002
C	-3.569762	2.340336	-1.919288
C	0.976861	-0.337566	-0.287296
C	2.420035	-0.495206	-0.480435
C	0.230009	-2.573979	-1.259002
C	-4.005755	-1.579946	0.810756
H	4.862276	0.163784	-0.924145
H	-2.193947	0.714748	-2.240029
H	-1.438356	2.285974	-2.213668
H	-1.694066	2.341968	0.196709
H	6.121709	-0.098776	1.202014
H	4.756949	-1.205219	1.166963
H	4.670695	0.276022	2.131718
H	4.515270	2.571543	0.933330
H	4.485987	2.610623	-0.837359
H	5.962953	2.169558	0.011452
H	-3.605712	3.313323	-1.426700
H	-3.772611	2.499584	-2.979523
H	-4.371896	1.723812	-1.513488
H	0.681965	0.592229	0.179021
H	-0.122853	-3.361922	-0.589845
H	1.261688	-2.774733	-1.517755
H	-0.375402	-2.630026	-2.166286
H	-5.090746	-1.543764	0.744734
H	-3.642562	-2.433218	0.237152
H	-3.719132	-1.698987	1.856965

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	1.922071
P2	O3	1.645719
P2	O5	1.601990
P2	N7	1.631221
O3	C10	1.357970
O4	C8	1.443852
O4	C15	1.331829
O5	C17	1.428857
O6	C15	1.211878
N7	H21	1.010526
N7	C9	1.459663
C8	H18	1.092435
C8	C12	1.513493
C8	C11	1.516172
C9	H19	1.090124
C9	H20	1.091254
C9	C13	1.516593
C10	C16	1.486233
C10	C14	1.343393
C11	H22	1.090849
C11	H23	1.090126
C11	H24	1.091452
C12	H25	1.091434
C12	H27	1.090345
C12	H26	1.090756
C13	H30	1.090043
C13	H29	1.091149
C13	H28	1.091164
C14	C15	1.464549
C14	H31	1.081172
C16	H32	1.092308
C16	H33	1.082413
C16	H34	1.092167
C17	H37	1.091273
C17	H35	1.087600
C17	H36	1.090415

Solvation input


CPCM Dielectric	-0.02483338Eh
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	-1488.53257080	Eh
Nuclear Repulsion	1603.21176168	Eh
Electronic Energy	-3091.74433248	Eh
One Electron Energy	-5231.97510532	Eh
Two Electron Energy	2140.23077284	Eh
Potential Energy	-2972.26743812	Eh
Kinetic Energy	1483.73486732	Eh
Virial Ratio	2.00323353
Dispersion correction	-0.016414036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.10554	-10.07603	-0.97049
y	4.69072	-3.91802	0.77270
z	-8.48467	7.18506	-1.29962
μ [Debye]			4.56669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5325708	Eh
Final Single Point Energy	-1488.54898484
CPCM Dielectric	-0.02483338	Eh
Nuclear Repulsion	1603.21176168	Eh
Dispersion correction	-0.016414036	Eh

Report data

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