Propetamphos_CONF11_water

Title:	Propetamphos_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394688
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_CONF11_water
S	-2.630929	-0.128935	1.897293
P	-2.356371	-0.148798	-0.008161
O	-0.796080	0.028598	-0.479109
O	3.706460	0.445098	-0.449681
O	-2.684946	-1.504301	-0.796643
O	3.148007	-1.540463	0.419734
N	-3.160724	1.019012	-0.830077
C	5.118810	0.207493	-0.264679
C	-3.419634	2.349497	-0.290081
C	0.323833	-0.649095	-0.088822
C	5.522399	0.568948	1.151230
C	5.826789	1.055772	-1.298710
C	-2.205769	3.258138	-0.257872
C	1.468984	0.015597	-0.316524
C	2.823333	-0.473470	-0.060941
C	0.147558	-2.012095	0.473551
C	-3.928389	-2.179580	-0.590928
H	5.332284	-0.846507	-0.455160
H	-3.834336	2.234020	0.710819
H	-4.205906	2.789918	-0.902212
H	-3.059020	0.986636	-1.838755
H	5.321181	1.621043	1.359484
H	6.591929	0.401222	1.279566
H	5.003785	-0.035919	1.894977
H	5.626894	2.118166	-1.150178
H	5.529040	0.784544	-2.311928
H	6.902956	0.904645	-1.218640
H	-1.439115	2.876541	0.418156
H	-1.763463	3.365532	-1.249022
H	-2.489669	4.251772	0.090608
H	1.398452	1.007528	-0.745422
H	1.094562	-2.442600	0.772054
H	-0.310678	-2.670960	-0.265227
H	-0.507083	-1.990497	1.346177
H	-3.830437	-3.163650	-1.042216
H	-4.145938	-2.295266	0.471388
H	-4.747156	-1.644042	-1.070963

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	1.925235
P2	O3	1.639442
P2	O5	1.602203
P2	N7	1.638997
O3	C10	1.365942
O4	C15	1.332216
O4	C8	1.444096
O5	C17	1.429850
O6	C15	1.214469
N7	H21	1.014309
N7	C9	1.459048
C8	H18	1.092140
C8	C11	1.516025
C8	C12	1.513285
C9	C13	1.516619
C9	H20	1.089449
C9	H19	1.089547
C10	C14	1.343516
C10	C16	1.484960
C11	H23	1.090182
C11	H22	1.091221
C11	H24	1.089947
C12	H27	1.089672
C12	H25	1.091192
C12	H26	1.090335
C13	H30	1.090571
C13	H28	1.091049
C13	H29	1.090663
C14	C15	1.462454
C14	H31	1.082984
C16	H33	1.090814
C16	H32	1.082245
C16	H34	1.091099
C17	H35	1.087037
C17	H37	1.089777
C17	H36	1.090516

Solvation input


CPCM Dielectric	-0.02912040Eh
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	-1488.52091917	Eh
Nuclear Repulsion	1575.77860599	Eh
Electronic Energy	-3064.29952516	Eh
One Electron Energy	-5177.26056991	Eh
Two Electron Energy	2112.96104475	Eh
Potential Energy	-2972.26204172	Eh
Kinetic Energy	1483.74112255	Eh
Virial Ratio	2.00322145
Dispersion correction	-0.016030840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.58070	-14.63289	-1.05219
y	7.94600	-7.11335	0.83265
z	-4.09152	2.08941	-2.00211
μ [Debye]			6.12613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52091917	Eh
Final Single Point Energy	-1488.53695001
CPCM Dielectric	-0.0291204	Eh
Nuclear Repulsion	1575.77860599	Eh
Dispersion correction	-0.016030840	Eh

Report data

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