Propetamphos_CONF352_water

Title:	Propetamphos_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394562
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_CONF352_water
S	-2.080554	-0.329509	2.304208
P	-2.020159	0.242848	0.467430
O	-0.697735	1.097670	0.015539
O	3.292660	-0.214199	-0.171595
O	-1.904561	-0.907963	-0.649053
O	2.624753	-2.144130	0.741865
N	-3.211549	1.271995	0.042611
C	4.662768	-0.661389	-0.293469
C	-3.502415	1.702106	-1.320887
C	0.600787	0.705220	-0.091151
C	5.381432	-0.509153	1.031807
C	5.279938	0.184705	-1.385640
C	-4.675313	0.970470	-1.942845
C	1.024453	-0.477834	0.387190
C	2.378338	-1.021979	0.340002
C	1.397890	1.769002	-0.773644
C	-2.733757	-2.069396	-0.556613
H	4.666080	-1.708923	-0.602679
H	-2.609673	1.568958	-1.930939
H	-3.697757	2.774927	-1.302584
H	-3.926978	1.443831	0.734336
H	5.377464	0.530572	1.362728
H	6.420210	-0.820187	0.918336
H	4.939199	-1.123931	1.814944
H	6.312719	-0.124516	-1.544243
H	5.285169	1.242750	-1.118763
H	4.750018	0.067163	-2.331278
H	-4.874143	1.361799	-2.941086
H	-4.478289	-0.097854	-2.034460
H	-5.581154	1.100240	-1.349085
H	0.328020	-1.143926	0.878418
H	2.148259	2.191379	-0.106402
H	0.744852	2.575119	-1.100032
H	1.916435	1.379692	-1.647828
H	-2.504434	-2.641197	0.343436
H	-3.793770	-1.809380	-0.556043
H	-2.519535	-2.678014	-1.432372

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	1.924836
P2	O5	1.607564
P2	N7	1.630652
P2	O3	1.638210
O3	C10	1.360720
O4	C8	1.446384
O4	C15	1.322961
O5	C17	1.430048
O6	C15	1.217143
N7	H21	1.009876
N7	C9	1.459015
C8	H18	1.092222
C8	C11	1.515259
C8	C12	1.513146
C9	C13	1.515854
C9	H20	1.090614
C9	H19	1.089440
C10	C16	1.494256
C10	C14	1.344589
C11	H23	1.090265
C11	H24	1.089415
C11	H22	1.091124
C12	H25	1.089683
C12	H26	1.091197
C12	H27	1.090350
C13	H28	1.090485
C13	H30	1.090843
C13	H29	1.090196
C14	C15	1.459906
C14	H31	1.081667
C16	H33	1.087572
C16	H32	1.089343
C16	H34	1.088416
C17	H36	1.091438
C17	H37	1.087778
C17	H35	1.090703

Solvation input


CPCM Dielectric	-0.03555687Eh
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	-1488.52027315	Eh
Nuclear Repulsion	1603.12866158	Eh
Electronic Energy	-3091.64893473	Eh
One Electron Energy	-5231.83881362	Eh
Two Electron Energy	2140.18987889	Eh
Potential Energy	-2972.26197116	Eh
Kinetic Energy	1483.74169801	Eh
Virial Ratio	2.00322062
Dispersion correction	-0.017233770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.89046	-10.95326	-1.06279
y	4.15651	-2.39586	1.76065
z	-14.75020	12.11642	-2.63378
μ [Debye]			8.49364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52027315	Eh
Final Single Point Energy	-1488.53750692
CPCM Dielectric	-0.03555687	Eh
Nuclear Repulsion	1603.12866158	Eh
Dispersion correction	-0.017233770	Eh

Report data

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