Propetamphos_CONF328_water

Title:	Propetamphos_CONF328_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394571
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_CONF328_water
S	-1.912626	0.774709	1.816115
P	-2.063231	-0.009807	0.063500
O	-0.931375	-1.132369	-0.292732
O	3.190462	-0.179684	0.176097
O	-3.362522	-0.916239	-0.194872
O	3.038638	0.664890	-1.888760
N	-1.996582	1.050862	-1.187055
C	4.608091	0.108547	0.261371
C	-2.594777	2.382349	-1.129397
C	0.414054	-0.953244	-0.040723
C	5.404550	-0.974324	-0.438055
C	4.927002	0.198391	1.736980
C	-4.107113	2.387522	-1.244683
C	1.105756	-0.224459	-0.925268
C	2.531513	0.116265	-0.930442
C	0.849967	-1.681005	1.177102
C	-3.713684	-1.967861	0.710313
H	4.797918	1.075725	-0.208612
H	-2.151698	2.962183	-1.938588
H	-2.279577	2.854780	-0.199685
H	-2.016769	0.627058	-2.108657
H	5.175111	-1.036562	-1.501334
H	5.221582	-1.950223	0.014351
H	6.468859	-0.757008	-0.345023
H	5.976754	0.461783	1.863763
H	4.756987	-0.753143	2.243575
H	4.331019	0.966953	2.229676
H	-4.574799	1.888608	-0.394880
H	-4.479493	3.411993	-1.274817
H	-4.434761	1.885919	-2.156187
H	0.573308	0.168719	-1.781584
H	1.921739	-1.828473	1.228707
H	0.361763	-2.655566	1.211814
H	0.530305	-1.130467	2.065717
H	-3.000790	-2.790913	0.653504
H	-3.763591	-1.603308	1.737071
H	-4.695809	-2.326534	0.412702

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	1.926086
P2	O5	1.605158
P2	O3	1.633446
P2	N7	1.641142
O3	C10	1.380498
O4	C8	1.449145
O4	C15	1.321449
O5	C17	1.431287
O6	C15	1.215129
N7	C9	1.460828
N7	H21	1.014578
C8	C12	1.512349
C8	H18	1.091949
C8	C11	1.515306
C9	H20	1.089452
C9	C13	1.516733
C9	H19	1.089641
C10	C14	1.338656
C10	C16	1.484168
C11	H23	1.091113
C11	H24	1.090245
C11	H22	1.089531
C12	H25	1.089692
C12	H27	1.090244
C12	H26	1.091311
C13	H29	1.090466
C13	H30	1.090779
C13	H28	1.090784
C14	H31	1.082297
C14	C15	1.465914
C16	H32	1.083100
C16	H34	1.093121
C16	H33	1.090558
C17	H37	1.087101
C17	H35	1.090348
C17	H36	1.090698

Solvation input


CPCM Dielectric	-0.03115586Eh
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	-1488.51880980	Eh
Nuclear Repulsion	1605.08619534	Eh
Electronic Energy	-3093.60500514	Eh
One Electron Energy	-5235.68719798	Eh
Two Electron Energy	2142.08219285	Eh
Potential Energy	-2972.26201495	Eh
Kinetic Energy	1483.74320515	Eh
Virial Ratio	2.00321862
Dispersion correction	-0.016957962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.11047	-10.52965	-0.41918
y	-0.93461	-0.23118	-1.16579
z	1.47923	-1.51334	-0.03411
μ [Debye]			3.15012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5188098	Eh
Final Single Point Energy	-1488.53576776
CPCM Dielectric	-0.03115586	Eh
Nuclear Repulsion	1605.08619534	Eh
Dispersion correction	-0.016957962	Eh

Report data

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