Propetamphos_CONF91_water

Title:	Propetamphos_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394471
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_CONF91_water
S	-1.435657	0.883631	1.668775
P	-2.117877	-0.018608	0.110373
O	-1.054532	-0.219165	-1.118216
O	3.240273	0.304856	0.383383
O	-2.523347	-1.558141	0.306231
O	2.998920	-1.706393	-0.572626
N	-3.413527	0.698633	-0.597287
C	4.636952	0.082214	0.680889
C	-3.576898	2.148211	-0.660927
C	0.164685	-0.851484	-1.000518
C	4.955963	0.961827	1.870549
C	5.481862	0.417043	-0.532541
C	-2.679806	2.830701	-1.675728
C	1.164649	-0.159845	-0.441897
C	2.537608	-0.633824	-0.243179
C	0.159960	-2.212403	-1.590240
C	-3.363990	-1.954659	1.392835
H	4.779659	-0.964843	0.956673
H	-3.399363	2.551958	0.335134
H	-4.624097	2.340157	-0.892285
H	-3.790555	0.206065	-1.400007
H	5.998129	0.823967	2.156893
H	4.339292	0.707549	2.732975
H	4.810215	2.017850	1.637952
H	5.241735	-0.212956	-1.388679
H	6.534721	0.262826	-0.295722
H	5.353774	1.460731	-0.823908
H	-1.625979	2.719379	-1.416690
H	-2.829891	2.421642	-2.675659
H	-2.899746	3.898076	-1.715167
H	0.957042	0.842566	-0.092423
H	-0.200092	-2.164459	-2.619772
H	-0.528032	-2.858377	-1.041932
H	1.140683	-2.671473	-1.586986
H	-3.310670	-3.038517	1.453786
H	-3.020686	-1.527657	2.335813
H	-4.396744	-1.654872	1.216017

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	1.925637
P2	N7	1.641318
P2	O5	1.604035
P2	O3	1.637179
O3	C10	1.378467
O4	C8	1.445265
O4	C15	1.329450
O5	C17	1.429900
O6	C15	1.213156
N7	C9	1.460143
N7	H21	1.014462
C8	H18	1.092131
C8	C12	1.516046
C8	C11	1.513532
C9	H20	1.089493
C9	H19	1.089343
C9	C13	1.516703
C10	C16	1.483204
C10	C14	1.338040
C11	H24	1.091113
C11	H22	1.089545
C11	H23	1.090284
C12	H26	1.090128
C12	H27	1.091140
C12	H25	1.089739
C13	H28	1.090892
C13	H30	1.090513
C13	H29	1.090741
C14	C15	1.466002
C14	H31	1.081693
C16	H32	1.091729
C16	H34	1.082854
C16	H33	1.091447
C17	H35	1.086879
C17	H37	1.089825
C17	H36	1.090594

Solvation input


CPCM Dielectric	-0.02951883Eh
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	-1488.52054145	Eh
Nuclear Repulsion	1599.29780424	Eh
Electronic Energy	-3087.81834568	Eh
One Electron Energy	-5224.67176305	Eh
Two Electron Energy	2136.85341737	Eh
Potential Energy	-2972.26852114	Eh
Kinetic Energy	1483.74797970	Eh
Virial Ratio	2.00321656
Dispersion correction	-0.016164204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.59926	-11.23818	-1.63891
y	4.82533	-4.70335	0.12199
z	-3.28381	2.40063	-0.88318
μ [Debye]			4.74229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52054145	Eh
Final Single Point Energy	-1488.53670565
CPCM Dielectric	-0.02951883	Eh
Nuclear Repulsion	1599.29780424	Eh
Dispersion correction	-0.016164204	Eh

Report data

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