Propetamphos_CONF470_water

Title:	Propetamphos_CONF470_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394534
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_CONF470_water
S	-2.988619	-2.273234	0.872824
P	-2.382687	-0.628062	0.075718
O	-0.823585	-0.552599	-0.421394
O	3.594962	0.392914	-0.765953
O	-2.927747	-0.343624	-1.404024
O	3.143694	-0.351110	1.295597
N	-2.683337	0.696793	1.004733
C	5.002755	0.537761	-0.468126
C	-2.029826	2.001151	0.858519
C	0.318490	-0.540482	0.324138
C	5.257535	1.846256	0.254532
C	5.725143	0.468280	-1.796204
C	-2.180156	2.621984	-0.515686
C	1.409500	-0.139902	-0.351388
C	2.769815	-0.057976	0.177674
C	0.221181	-0.986076	1.737329
C	-4.336669	-0.364778	-1.645068
H	5.319132	-0.300125	0.157284
H	-0.970360	1.940726	1.125538
H	-2.496120	2.650070	1.598273
H	-2.922791	0.464325	1.959170
H	4.943284	2.696904	-0.352532
H	6.325828	1.950061	0.446733
H	4.744761	1.897364	1.214369
H	6.799503	0.535827	-1.627411
H	5.438583	1.291315	-2.452860
H	5.529541	-0.472183	-2.312039
H	-3.226644	2.676660	-0.816336
H	-1.786621	3.637440	-0.488205
H	-1.625460	2.084171	-1.283342
H	1.282651	0.151476	-1.386673
H	-0.183521	-1.997463	1.786162
H	-0.451340	-0.340384	2.306043
H	1.187418	-0.974519	2.224254
H	-4.774106	-1.316396	-1.338504
H	-4.841013	0.449458	-1.123469
H	-4.472185	-0.240325	-2.716823

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	1.925908
P2	O3	1.638174
P2	O5	1.602383
P2	N7	1.645813
O3	C10	1.363928
O4	C8	1.446224
O4	C15	1.332142
O5	C17	1.429549
O6	C15	1.214687
N7	H21	1.011103
N7	C9	1.466221
C8	C12	1.513428
C8	C11	1.516346
C8	H18	1.092376
C9	H20	1.088927
C9	H19	1.094266
C9	C13	1.515412
C10	C16	1.484969
C10	C14	1.344285
C11	H22	1.091276
C11	H23	1.090397
C11	H24	1.089420
C12	H25	1.089634
C12	H26	1.091192
C12	H27	1.090329
C13	H29	1.089392
C13	H28	1.090191
C13	H30	1.089140
C14	C15	1.461874
C14	H31	1.082962
C16	H32	1.090446
C16	H34	1.082055
C16	H33	1.092080
C17	H36	1.090600
C17	H37	1.087434
C17	H35	1.091288

Solvation input


CPCM Dielectric	-0.03146470Eh
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	-1488.51902190	Eh
Nuclear Repulsion	1590.21230786	Eh
Electronic Energy	-3078.73132976	Eh
One Electron Energy	-5205.57956616	Eh
Two Electron Energy	2126.84823640	Eh
Potential Energy	-2972.24535324	Eh
Kinetic Energy	1483.72633134	Eh
Virial Ratio	2.00323017
Dispersion correction	-0.017174797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.17592	-15.63878	-0.46287
y	17.29619	-14.88579	2.41040
z	-3.21660	3.02535	-0.19125
μ [Debye]			6.25760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5190219	Eh
Final Single Point Energy	-1488.5361967
CPCM Dielectric	-0.0314647	Eh
Nuclear Repulsion	1590.21230786	Eh
Dispersion correction	-0.017174797	Eh

Report data

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