Propetamphos_CONF71_water

Title:	Propetamphos_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394492
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_CONF71_water
S	-2.475497	-1.732214	-0.249695
P	-2.013111	0.131556	-0.407530
O	-0.966816	0.676357	0.725305
O	3.436214	0.101251	-0.408272
O	-1.189293	0.551823	-1.717374
O	2.945631	-1.094642	1.419946
N	-3.278235	1.172854	-0.338276
C	4.824611	-0.302848	-0.390900
C	-4.440090	0.950420	0.519974
C	0.193898	0.014377	1.072866
C	5.607212	0.602718	0.537813
C	5.304542	-0.221845	-1.823570
C	-4.182252	1.178416	1.996830
C	1.273265	0.225446	0.310414
C	2.607962	-0.338975	0.533288
C	0.033643	-0.789186	2.307490
C	-1.634054	0.137154	-3.012674
H	4.889994	-1.337009	-0.046933
H	-4.797186	-0.064548	0.349107
H	-5.224040	1.619277	0.166639
H	-3.040047	2.150663	-0.466516
H	5.255151	0.539048	1.567338
H	5.546703	1.643029	0.214554
H	6.657541	0.310766	0.531394
H	4.727066	-0.877087	-2.476079
H	6.346082	-0.538150	-1.875538
H	5.244580	0.796475	-2.210600
H	-3.466381	0.459083	2.396932
H	-3.797388	2.181879	2.182865
H	-5.110064	1.067567	2.559392
H	1.178822	0.885285	-0.541526
H	-0.676891	-1.598309	2.123895
H	-0.391767	-0.165695	3.096306
H	0.964900	-1.214376	2.660049
H	-1.854588	-0.930577	-3.031477
H	-2.519639	0.693915	-3.317932
H	-0.822622	0.345392	-3.704753

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	1.926746
P2	O3	1.635499
P2	O5	1.603431
P2	N7	1.640011
O3	C10	1.380679
O4	C8	1.446113
O4	C15	1.329036
O5	C17	1.430931
O6	C15	1.212937
N7	C9	1.461498
N7	H21	1.014539
C8	H18	1.091823
C8	C12	1.513089
C8	C11	1.514933
C9	C13	1.516432
C9	H20	1.089400
C9	H19	1.089437
C10	C14	1.338251
C10	C16	1.481787
C11	H24	1.090169
C11	H22	1.089919
C11	H23	1.091057
C12	H26	1.089750
C12	H25	1.090224
C12	H27	1.091038
C13	H29	1.090719
C13	H30	1.090687
C13	H28	1.090868
C14	H31	1.081716
C14	C15	1.466172
C16	H33	1.091763
C16	H34	1.082739
C16	H32	1.092358
C17	H35	1.090430
C17	H37	1.086627
C17	H36	1.089691

Solvation input


CPCM Dielectric	-0.02920339Eh
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	-1488.52120964	Eh
Nuclear Repulsion	1595.03992409	Eh
Electronic Energy	-3083.56113372	Eh
One Electron Energy	-5215.98807007	Eh
Two Electron Energy	2132.42693634	Eh
Potential Energy	-2972.26974815	Eh
Kinetic Energy	1483.74853852	Eh
Virial Ratio	2.00321663
Dispersion correction	-0.016313790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.18657	-10.74456	-0.55800
y	6.03530	-3.85062	2.18468
z	0.55079	-1.61669	-1.06590
μ [Debye]			6.33939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52120964	Eh
Final Single Point Energy	-1488.53752343
CPCM Dielectric	-0.02920339	Eh
Nuclear Repulsion	1595.03992409	Eh
Dispersion correction	-0.016313790	Eh

Report data

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