Propetamphos_CONF85_water

Title:	Propetamphos_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394478
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_CONF85_water
S	-1.348103	1.728423	0.808499
P	-2.070309	0.126217	0.023137
O	-1.039164	-1.135986	-0.115803
O	3.323720	-0.065260	0.782036
O	-3.212020	-0.622155	0.868251
O	3.116196	-0.797384	-1.323574
N	-2.677801	0.311786	-1.491681
C	4.743161	0.175817	0.631541
C	-3.384857	1.523880	-1.903637
C	0.219944	-1.058138	-0.671373
C	5.514851	-1.110900	0.842156
C	5.100948	1.237230	1.649315
C	-4.750040	1.700491	-1.267968
C	1.213668	-0.664197	0.134018
C	2.624058	-0.536967	-0.245424
C	0.247464	-1.487634	-2.090412
C	-3.020935	-0.935823	2.251366
H	4.930789	0.562934	-0.372112
H	-3.475577	1.478405	-2.988388
H	-2.748046	2.379475	-1.681597
H	-3.028757	-0.537515	-1.921300
H	6.582141	-0.913420	0.738867
H	5.251226	-1.875601	0.111863
H	5.344499	-1.513082	1.841889
H	6.160227	1.479430	1.562420
H	4.920169	0.895357	2.669528
H	4.538220	2.156237	1.484373
H	-4.675047	1.835220	-0.187861
H	-5.242464	2.583751	-1.676204
H	-5.392193	0.840215	-1.460379
H	0.967020	-0.401654	1.154217
H	1.253437	-1.593076	-2.476969
H	-0.287903	-0.765146	-2.709473
H	-0.270304	-2.442715	-2.195179
H	-2.661065	-0.069352	2.807318
H	-3.989276	-1.233010	2.645216
H	-2.317683	-1.759808	2.372763

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	1.924952
P2	N7	1.642606
P2	O5	1.605547
P2	O3	1.635763
O3	C10	1.378431
O4	C15	1.329552
O4	C8	1.447612
O5	C17	1.431051
O6	C15	1.213435
N7	C9	1.462466
N7	H21	1.014423
C8	H18	1.091963
C8	C12	1.513431
C8	C11	1.515092
C9	H20	1.089437
C9	H19	1.089487
C9	C13	1.516242
C10	C16	1.482867
C10	C14	1.338406
C11	H23	1.089768
C11	H22	1.090310
C11	H24	1.090979
C12	H27	1.090157
C12	H25	1.090084
C12	H26	1.091051
C13	H30	1.090622
C13	H28	1.091058
C13	H29	1.090544
C14	C15	1.466071
C14	H31	1.081929
C16	H34	1.091439
C16	H32	1.082832
C16	H33	1.091716
C17	H35	1.090578
C17	H36	1.086794
C17	H37	1.090070

Solvation input


CPCM Dielectric	-0.02981995Eh
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	-1488.52010310	Eh
Nuclear Repulsion	1592.47544805	Eh
Electronic Energy	-3080.99555115	Eh
One Electron Energy	-5210.87796400	Eh
Two Electron Energy	2129.88241284	Eh
Potential Energy	-2972.25276454	Eh
Kinetic Energy	1483.73266144	Eh
Virial Ratio	2.00322662
Dispersion correction	-0.016288389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.51421	-8.68181	-1.16760
y	0.26628	-1.15866	-0.89238
z	-0.36257	0.15748	-0.20509
μ [Debye]			3.77154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5201031	Eh
Final Single Point Energy	-1488.53639149
CPCM Dielectric	-0.02981995	Eh
Nuclear Repulsion	1592.47544805	Eh
Dispersion correction	-0.016288389	Eh

Report data

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