Propetamphos_CONF4_water

Title:	Propetamphos_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394548
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_CONF4_water
S	-1.407390	2.124142	0.239809
P	-1.962902	0.283871	0.174793
O	-1.164549	-0.637143	-0.926748
O	3.140061	-0.068631	0.701695
O	-1.683487	-0.626039	1.463809
O	3.136559	-1.116449	-1.275556
N	-3.545685	0.044504	-0.184931
C	4.580761	-0.120603	0.801631
C	-4.292789	0.901004	-1.102502
C	0.169260	-0.815034	-1.128279
C	5.020629	-1.472497	1.328870
C	4.977226	1.012518	1.723036
C	-3.932176	0.715730	-2.564413
C	1.085653	-0.427322	-0.226105
C	2.533283	-0.592986	-0.361396
C	0.381959	-1.473512	-2.443470
C	-2.153701	-0.213047	2.751283
H	5.012317	0.051792	-0.186837
H	-4.139999	1.936397	-0.800273
H	-5.348401	0.685215	-0.944000
H	-3.841088	-0.926642	-0.194202
H	6.106575	-1.488460	1.423425
H	4.737292	-2.288631	0.664978
H	4.596329	-1.665695	2.315536
H	4.553990	0.884097	2.720503
H	4.657418	1.978400	1.331113
H	6.061850	1.038092	1.821976
H	-2.899513	1.007582	-2.762134
H	-4.058972	-0.322130	-2.875873
H	-4.575913	1.333865	-3.191426
H	0.770662	0.054059	0.689250
H	-0.002722	-0.831525	-3.238796
H	-0.180502	-2.407886	-2.485243
H	1.423964	-1.686178	-2.643709
H	-1.865248	0.816514	2.966666
H	-3.238275	-0.307350	2.821321
H	-1.689461	-0.870961	3.482585

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	1.923387
P2	N7	1.640701
P2	O5	1.602364
P2	O3	1.642872
O3	C10	1.360627
O4	C8	1.445097
O4	C15	1.331649
O5	C17	1.431521
O6	C15	1.213937
N7	H21	1.015122
N7	C9	1.460717
C8	H18	1.092259
C8	C12	1.513319
C8	C11	1.516272
C9	H20	1.089038
C9	C13	1.517087
C9	H19	1.089369
C10	C14	1.343136
C10	C16	1.486123
C11	H22	1.090172
C11	H24	1.091268
C11	H23	1.089544
C12	H26	1.090325
C12	H27	1.089428
C12	H25	1.091128
C13	H28	1.091176
C13	H30	1.090703
C13	H29	1.090980
C14	H31	1.081121
C14	C15	1.463346
C16	H32	1.092094
C16	H34	1.082172
C16	H33	1.091404
C17	H37	1.087737
C17	H36	1.090917
C17	H35	1.090684

Solvation input


CPCM Dielectric	-0.03070691Eh
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	-1488.52230480	Eh
Nuclear Repulsion	1601.02033945	Eh
Electronic Energy	-3089.54264425	Eh
One Electron Energy	-5228.00889145	Eh
Two Electron Energy	2138.46624720	Eh
Potential Energy	-2972.25463530	Eh
Kinetic Energy	1483.73233050	Eh
Virial Ratio	2.00322833
Dispersion correction	-0.016190832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15258	-9.02402	-1.87144
y	-3.52179	2.50154	-1.02026
z	0.93704	-0.15353	0.78351
μ [Debye]			5.77224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5223048	Eh
Final Single Point Energy	-1488.53849563
CPCM Dielectric	-0.03070691	Eh
Nuclear Repulsion	1601.02033945	Eh
Dispersion correction	-0.016190832	Eh

Report data

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