Propetamphos_CONF30_octanol

Title:	Propetamphos_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394806
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_CONF30_octanol
S	-2.784012	-0.929722	2.114844
P	-2.389917	-0.176567	0.387566
O	-0.827756	0.208755	0.098996
O	3.650116	0.639038	-0.353348
O	-2.625851	-1.113837	-0.893678
O	3.145523	-1.509481	0.013548
N	-3.187252	1.216374	0.081788
C	5.062189	0.355000	-0.446492
C	-3.055315	2.016239	-1.131371
C	0.308826	-0.541716	0.108353
C	5.675544	0.298282	0.939192
C	5.658074	1.455420	-1.298704
C	-2.142230	3.215997	-0.965086
C	1.433228	0.172568	-0.070149
C	2.795975	-0.356402	-0.121450
C	0.176527	-2.009322	0.290831
C	-3.876317	-1.787609	-1.048387
H	5.199610	-0.604477	-0.950668
H	-4.053693	2.344589	-1.425914
H	-2.697322	1.374866	-1.936567
H	-3.549672	1.700644	0.891587
H	5.550657	1.246664	1.464897
H	6.745014	0.099685	0.858339
H	5.241812	-0.494098	1.549100
H	5.533103	2.436191	-0.836305
H	5.207534	1.481842	-2.291724
H	6.726567	1.280836	-1.426611
H	-2.494051	3.872199	-0.167261
H	-1.121017	2.915915	-0.730827
H	-2.117446	3.800508	-1.885692
H	1.335137	1.243845	-0.197521
H	1.146211	-2.485418	0.365472
H	-0.357002	-2.454119	-0.550726
H	-0.390311	-2.237081	1.194649
H	-4.691325	-1.079408	-1.205420
H	-3.784315	-2.424864	-1.924569
H	-4.100783	-2.407248	-0.178915

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	1.925108
P2	N7	1.633869
P2	O3	1.634654
P2	O5	1.604907
O3	C10	1.362025
O4	C8	1.443365
O4	C15	1.332004
O5	C17	1.428835
O6	C15	1.212435
N7	H21	1.010762
N7	C9	1.459091
C8	C11	1.516424
C8	C12	1.514024
C8	H18	1.092554
C9	C13	1.516837
C9	H20	1.089889
C9	H19	1.091480
C10	C16	1.484813
C10	C14	1.344003
C11	H22	1.091509
C11	H24	1.089944
C11	H23	1.090754
C12	H27	1.090191
C12	H25	1.091486
C12	H26	1.090767
C13	H28	1.091285
C13	H29	1.089864
C13	H30	1.090772
C14	C15	1.462710
C14	H31	1.083273
C16	H33	1.091199
C16	H32	1.082832
C16	H34	1.090902
C17	H37	1.091017
C17	H36	1.087315
C17	H35	1.091076

Solvation input


CPCM Dielectric	-0.02385601Eh
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	-1488.53069996	Eh
Nuclear Repulsion	1574.31854881	Eh
Electronic Energy	-3062.84924878	Eh
One Electron Energy	-5174.05237581	Eh
Two Electron Energy	2111.20312704	Eh
Potential Energy	-2972.27069013	Eh
Kinetic Energy	1483.73999017	Eh
Virial Ratio	2.00322881
Dispersion correction	-0.016206962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.52654	-15.53157	-1.00504
y	9.37959	-7.90464	1.47495
z	-9.76181	8.04867	-1.71313
μ [Debye]			6.28826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53069996	Eh
Final Single Point Energy	-1488.54690693
CPCM Dielectric	-0.02385601	Eh
Nuclear Repulsion	1574.31854881	Eh
Dispersion correction	-0.016206962	Eh

Report data

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