Propetamphos_CONF89_gas

Title:	Propetamphos_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394917
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_CONF89_gas
S	-1.534617	1.116243	1.551423
P	-2.079763	0.054478	0.053022
O	-1.015331	-0.140701	-1.163140
O	3.278352	0.274280	0.443040
O	-2.376396	-1.501450	0.339945
O	2.981300	-1.713148	-0.543543
N	-3.432989	0.601302	-0.719151
C	4.654024	-0.014296	0.734291
C	-3.817084	2.006895	-0.745518
C	0.202066	-0.773261	-1.024836
C	5.025087	0.854392	1.920276
C	5.518618	0.264231	-0.482981
C	-2.976005	2.863724	-1.676465
C	1.185374	-0.125412	-0.393977
C	2.550036	-0.641491	-0.198040
C	0.221818	-2.107589	-1.679681
C	-3.145473	-1.862331	1.479408
H	4.746825	-1.068243	1.009149
H	-3.754213	2.386850	0.273568
H	-4.869957	2.047345	-1.029736
H	-3.712388	0.072349	-1.533694
H	6.059864	0.668383	2.207953
H	4.394439	0.639609	2.782457
H	4.928714	1.914493	1.682315
H	5.425682	1.304382	-0.798827
H	5.253494	-0.379920	-1.319663
H	6.566597	0.080262	-0.243751
H	-1.936833	2.886764	-1.348101
H	-2.999176	2.486924	-2.699813
H	-3.343702	3.890237	-1.690353
H	0.981809	0.856458	0.011824
H	1.209238	-2.552445	-1.665384
H	-0.115585	-2.016813	-2.713853
H	-0.475080	-2.777133	-1.172506
H	-2.678723	-1.504709	2.397927
H	-4.158473	-1.460339	1.416615
H	-3.193362	-2.948548	1.496276

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	1.915655
P2	N7	1.651208
P2	O5	1.609729
P2	O3	1.627931
O3	C10	1.378882
O4	C8	1.435471
O4	C15	1.334190
O5	C17	1.421299
O6	C15	1.205740
N7	C9	1.457366
N7	H21	1.010611
C8	H18	1.093144
C8	C12	1.518832
C8	C11	1.516202
C9	H20	1.091310
C9	H19	1.089429
C9	C13	1.519287
C10	C16	1.486487
C10	C14	1.335884
C11	H24	1.090746
C11	H22	1.090010
C11	H23	1.089589
C12	H27	1.090567
C12	H25	1.091013
C12	H26	1.088696
C13	H28	1.090061
C13	H30	1.090469
C13	H29	1.090759
C14	C15	1.472084
C14	H31	1.081749
C16	H33	1.091601
C16	H32	1.083097
C16	H34	1.091413
C17	H35	1.090608
C17	H36	1.091654
C17	H37	1.087403

Total SCF energy

	Value	Units
Total Energy	-1488.51159859	Eh
Nuclear Repulsion	1598.99981232	Eh
Electronic Energy	-3087.51141090	Eh
One Electron Energy	-5223.37581083	Eh
Two Electron Energy	2135.86439993	Eh
Potential Energy	-2972.31160865	Eh
Kinetic Energy	1483.80001007	Eh
Virial Ratio	2.00317535
Dispersion correction	-0.016043250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.37757	-10.37839	-1.00082
y	3.69327	-3.74315	-0.04988
z	-2.78540	2.27899	-0.50641
μ [Debye]			2.85383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51159859	Eh
Final Single Point Energy	-1488.52764184
Nuclear Repulsion	1598.99981232	Eh
Dispersion correction	-0.016043250	Eh

Report data

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