Propetamphos_CONF178_water

Title:	Propetamphos_CONF178_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394649
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_CONF178_water
S	-1.187186	2.555650	0.281741
P	-1.873549	0.800725	-0.109463
O	-1.088036	-0.059349	-1.260580
O	3.030013	-0.324609	0.849554
O	-1.761730	-0.277207	1.072815
O	3.057893	-1.342965	-1.143299
N	-3.419367	0.805918	-0.652131
C	4.419008	-0.635182	1.099833
C	-4.106700	-0.306570	-1.315182
C	0.189353	-0.526099	-1.297760
C	4.590373	-0.606828	2.603315
C	5.313348	0.368664	0.398840
C	-4.161861	-1.581757	-0.498623
C	1.074617	-0.258818	-0.323960
C	2.465094	-0.711964	-0.292609
C	0.383317	-1.319915	-2.538684
C	-2.300660	0.032134	2.359820
H	4.629065	-1.641780	0.732025
H	-3.665348	-0.509977	-2.294027
H	-5.121410	0.043385	-1.497548
H	-3.730334	1.718876	-0.953764
H	5.617958	-0.865595	2.856312
H	3.936565	-1.327291	3.094966
H	4.384943	0.384137	3.011026
H	5.192015	0.346028	-0.683715
H	6.356619	0.139596	0.616698
H	5.113488	1.382532	0.749204
H	-3.186793	-2.054103	-0.390491
H	-4.574210	-1.402227	0.494494
H	-4.810154	-2.296812	-1.004523
H	0.779668	0.346186	0.522103
H	-0.362420	-2.115737	-2.585227
H	1.368827	-1.761565	-2.603338
H	0.228049	-0.683356	-3.411946
H	-2.060149	-0.803899	3.009849
H	-1.853705	0.940424	2.764272
H	-3.382700	0.152368	2.316939

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	1.924551
P2	O3	1.637629
P2	N7	1.638313
P2	O5	1.603815
O3	C10	1.360500
O4	C15	1.331808
O4	C8	1.445131
O5	C17	1.429167
O6	C15	1.213774
N7	H21	1.010532
N7	C9	1.466183
C8	C11	1.513482
C8	H18	1.092083
C8	C12	1.516226
C9	C13	1.515227
C9	H19	1.092842
C9	H20	1.088743
C10	C14	1.342914
C10	C16	1.485819
C11	H24	1.091073
C11	H23	1.090070
C11	H22	1.089449
C12	H26	1.090114
C12	H25	1.089568
C12	H27	1.091159
C13	H29	1.090204
C13	H28	1.088835
C13	H30	1.089735
C14	H31	1.081132
C14	C15	1.462789
C16	H33	1.081880
C16	H34	1.091743
C16	H32	1.091615
C17	H36	1.090111
C17	H37	1.089544
C17	H35	1.085972

Solvation input


CPCM Dielectric	-0.03001676Eh
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	-1488.52152905	Eh
Nuclear Repulsion	1609.10711405	Eh
Electronic Energy	-3097.62864310	Eh
One Electron Energy	-5244.03459089	Eh
Two Electron Energy	2146.40594779	Eh
Potential Energy	-2972.27357596	Eh
Kinetic Energy	1483.75204691	Eh
Virial Ratio	2.00321447
Dispersion correction	-0.016771998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.83894	-7.87499	-2.03605
y	-10.79372	9.85386	-0.93986
z	4.78823	-4.35383	0.43440
μ [Debye]			5.80595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52152905	Eh
Final Single Point Energy	-1488.53830105
CPCM Dielectric	-0.03001676	Eh
Nuclear Repulsion	1609.10711405	Eh
Dispersion correction	-0.016771998	Eh

Report data

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