Propetamphos_CONF7_water

Title:	Propetamphos_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394494
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_CONF7_water
S	-2.473000	1.022088	1.715786
P	-2.235652	0.112788	0.034868
O	-0.710663	-0.387434	-0.289390
O	3.742481	-0.984000	0.305319
O	-2.948976	-1.318976	-0.079832
O	3.330969	1.157410	-0.199321
N	-2.683275	0.942190	-1.307760
C	5.169111	-0.756353	0.367580
C	-3.842826	1.831200	-1.332904
C	0.458173	0.317590	-0.238199
C	5.764682	-0.779108	-1.026435
C	5.732506	-1.847355	1.252267
C	-5.178244	1.112335	-1.367762
C	1.544987	-0.436672	-0.006651
C	2.930799	0.030194	0.011515
C	0.383878	1.777464	-0.495733
C	-2.795009	-2.311332	0.939250
H	5.351855	0.214225	0.833615
H	-3.732872	2.466660	-2.211133
H	-3.784509	2.488140	-0.465661
H	-2.512916	0.461627	-2.185084
H	6.841026	-0.617515	-0.962978
H	5.353701	0.001890	-1.665190
H	5.599482	-1.743719	-1.509052
H	5.292598	-1.822942	2.249523
H	6.807341	-1.704945	1.361854
H	5.568835	-2.837412	0.823707
H	-5.990819	1.833889	-1.458789
H	-5.238900	0.431946	-2.218175
H	-5.347211	0.535724	-0.457253
H	1.396143	-1.495402	0.166356
H	0.011084	1.963572	-1.503684
H	1.352550	2.249225	-0.394329
H	-0.303572	2.259081	0.201277
H	-3.044860	-1.908590	1.921323
H	-3.483123	-3.117850	0.699144
H	-1.777751	-2.703521	0.956987

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	1.925784
P2	O3	1.637363
P2	O5	1.603725
P2	N7	1.640404
O3	C10	1.365964
O4	C8	1.446020
O4	C15	1.331818
O5	C17	1.430736
O6	C15	1.214580
N7	C9	1.461345
N7	H21	1.014722
C8	C12	1.513397
C8	C11	1.516081
C8	H18	1.092065
C9	H19	1.089580
C9	C13	1.517011
C9	H20	1.089533
C10	C16	1.484276
C10	C14	1.343015
C11	H22	1.090255
C11	H24	1.091185
C11	H23	1.089436
C12	H26	1.089752
C12	H25	1.090245
C12	H27	1.091176
C13	H30	1.090897
C13	H28	1.090506
C13	H29	1.090784
C14	C15	1.462453
C14	H31	1.083049
C16	H32	1.090677
C16	H33	1.082205
C16	H34	1.091039
C17	H37	1.090386
C17	H35	1.090456
C17	H36	1.087025

Solvation input


CPCM Dielectric	-0.02917850Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52028762	Eh
Nuclear Repulsion	1569.61415197	Eh
Electronic Energy	-3058.13443960	Eh
One Electron Energy	-5164.74882094	Eh
Two Electron Energy	2106.61438134	Eh
Potential Energy	-2972.25634415	Eh
Kinetic Energy	1483.73605652	Eh
Virial Ratio	2.00322445
Dispersion correction	-0.016016870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.00635	-10.58639	-0.58004
y	-3.58507	2.38896	-1.19611
z	-5.86228	4.36422	-1.49806
μ [Debye]			5.09079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52028762	Eh
Final Single Point Energy	-1488.53630449
CPCM Dielectric	-0.0291785	Eh
Nuclear Repulsion	1569.61415197	Eh
Dispersion correction	-0.016016870	Eh

Report data

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