Propetamphos_CONF405_water

Title:	Propetamphos_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394546
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_CONF405_water
S	-3.732415	-0.042390	1.346473
P	-2.235635	-0.263671	0.160870
O	-0.994866	-0.932939	0.986113
O	3.234027	0.608099	0.128060
O	-2.354029	-1.372433	-0.994051
O	3.004762	-1.488587	-0.620792
N	-1.774665	1.104819	-0.625184
C	4.627425	0.665875	-0.254144
C	-1.967442	2.448866	-0.088904
C	0.231657	-1.279996	0.460733
C	5.251142	1.743061	0.606249
C	4.753260	0.966128	-1.734714
C	-0.991037	2.841514	1.002734
C	1.156035	-0.316166	0.365367
C	2.534968	-0.498739	-0.100931
C	0.347151	-2.731592	0.174061
C	-3.370000	-1.261136	-1.992646
H	5.095708	-0.294452	-0.026831
H	-2.990730	2.520656	0.277631
H	-1.890077	3.137792	-0.929731
H	-0.990245	1.010663	-1.261219
H	5.152878	1.516186	1.668059
H	4.800426	2.718337	0.415660
H	6.314537	1.816928	0.380581
H	4.290433	1.922833	-1.981300
H	4.302033	0.192612	-2.355090
H	5.808317	1.026273	-2.002780
H	0.039827	2.804441	0.649226
H	-1.191472	3.860947	1.334632
H	-1.081265	2.185829	1.870024
H	0.895723	0.682352	0.691472
H	-0.029106	-3.300499	1.025699
H	1.367034	-3.036263	-0.025895
H	-0.266459	-3.000889	-0.687400
H	-4.358452	-1.171726	-1.539748
H	-3.192708	-0.406180	-2.644529
H	-3.332055	-2.173020	-2.582723

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	1.922231
P2	O5	1.605370
P2	O3	1.633540
P2	N7	1.644123
O3	C10	1.378706
O4	C8	1.446021
O4	C15	1.328989
O5	C17	1.428907
O6	C15	1.212749
N7	H21	1.014259
N7	C9	1.459870
C8	C12	1.515940
C8	C11	1.513152
C8	H18	1.092332
C9	H19	1.089321
C9	H20	1.089768
C9	C13	1.516316
C10	C14	1.338857
C10	C16	1.484133
C11	H23	1.091161
C11	H22	1.090215
C11	H24	1.089583
C12	H27	1.090239
C12	H25	1.091008
C12	H26	1.089403
C13	H28	1.090423
C13	H30	1.090988
C13	H29	1.090676
C14	C15	1.467046
C14	H31	1.082195
C16	H33	1.083037
C16	H34	1.091400
C16	H32	1.091106
C17	H37	1.086813
C17	H35	1.090939
C17	H36	1.089648

Solvation input


CPCM Dielectric	-0.03251489Eh
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	-1488.51974993	Eh
Nuclear Repulsion	1606.05599102	Eh
Electronic Energy	-3094.57574096	Eh
One Electron Energy	-5237.02988808	Eh
Two Electron Energy	2142.45414712	Eh
Potential Energy	-2972.25392259	Eh
Kinetic Energy	1483.73417266	Eh
Virial Ratio	2.00322536
Dispersion correction	-0.017155818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.57253	-18.31176	1.26077
y	11.59006	-10.11042	1.47964
z	-7.74797	5.88263	-1.86534
μ [Debye]			6.84796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51974993	Eh
Final Single Point Energy	-1488.53690575
CPCM Dielectric	-0.03251489	Eh
Nuclear Repulsion	1606.05599102	Eh
Dispersion correction	-0.017155818	Eh

Report data

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