Propetamphos_CONF70_gas

Title:	Propetamphos_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394936
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_CONF70_gas
S	-1.292394	2.171031	-0.188770
P	-1.869037	0.353086	-0.048993
O	-1.059499	-0.758187	-0.928741
O	3.227223	-0.024020	0.727299
O	-1.740101	-0.356261	1.386807
O	3.211659	-1.497883	-0.954627
N	-3.438586	0.072565	-0.474170
C	4.653427	-0.116684	0.853193
C	-4.168928	0.813296	-1.491376
C	0.270251	-1.051446	-0.984813
C	5.038400	-1.341763	1.664098
C	5.104670	1.173748	1.509357
C	-5.624992	0.985195	-1.099257
C	1.175385	-0.477631	-0.181192
C	2.619637	-0.750965	-0.214934
C	0.500139	-2.073289	-2.044164
C	-2.166190	0.347864	2.546277
H	5.095385	-0.192680	-0.143850
H	-4.094137	0.316433	-2.463346
H	-3.691833	1.786985	-1.596460
H	-3.767681	-0.871266	-0.321828
H	4.726889	-2.262401	1.173946
H	4.594157	-1.306838	2.659994
H	6.121858	-1.380972	1.782476
H	4.816214	2.042379	0.917953
H	6.190346	1.180387	1.606209
H	4.678790	1.283118	2.507606
H	-6.128190	0.023626	-0.983194
H	-5.711146	1.527622	-0.158640
H	-6.162425	1.542785	-1.865956
H	0.866153	0.263873	0.542160
H	0.170055	-1.683469	-3.008852
H	-0.097301	-2.962526	-1.835232
H	1.542523	-2.355623	-2.117430
H	-1.615250	1.281068	2.664481
H	-3.233638	0.571518	2.505881
H	-1.969316	-0.299172	3.396781

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	1.912323
P2	N7	1.650137
P2	O5	1.606648
P2	O3	1.632249
O3	C10	1.362857
O4	C8	1.434745
O4	C15	1.336193
O5	C17	1.421870
O6	C15	1.206450
N7	H21	1.011103
N7	C9	1.454919
C8	H18	1.093251
C8	C12	1.516373
C8	C11	1.518746
C9	H20	1.089373
C9	C13	1.517705
C9	H19	1.094163
C10	C14	1.339529
C10	C16	1.489710
C11	H24	1.090611
C11	H23	1.091046
C11	H22	1.088514
C12	H25	1.089718
C12	H26	1.090008
C12	H27	1.090796
C13	H30	1.089756
C13	H29	1.089224
C13	H28	1.091464
C14	H31	1.081060
C14	C15	1.470277
C16	H32	1.091576
C16	H34	1.082425
C16	H33	1.091480
C17	H37	1.086633
C17	H36	1.091374
C17	H35	1.090127

Total SCF energy

	Value	Units
Total Energy	-1488.51241913	Eh
Nuclear Repulsion	1585.37951997	Eh
Electronic Energy	-3073.89193910	Eh
One Electron Energy	-5195.98140460	Eh
Two Electron Energy	2122.08946550	Eh
Potential Energy	-2972.30496905	Eh
Kinetic Energy	1483.79254992	Eh
Virial Ratio	2.00318095
Dispersion correction	-0.015398713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80305	-5.06792	-1.26487
y	-2.32520	1.86033	-0.46486
z	4.89333	-4.33006	0.56327
μ [Debye]			3.71248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51241913	Eh
Final Single Point Energy	-1488.52781785
Nuclear Repulsion	1585.37951997	Eh
Dispersion correction	-0.015398713	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License