Propetamphos_CONF347_gas

Title:	Propetamphos_CONF347_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394981
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_CONF347_gas
S	-3.277543	-0.845914	1.440770
P	-2.271735	-0.387187	-0.123561
O	-0.756964	-0.993111	-0.253927
O	3.706142	-0.267539	-0.714301
O	-2.845799	-0.956274	-1.508456
O	3.076027	0.165299	1.388966
N	-2.034676	1.221209	-0.378853
C	5.065630	0.094109	-0.428595
C	-2.895123	2.283932	0.118442
C	0.341432	-0.580939	0.449976
C	5.231649	1.603118	-0.481271
C	5.918773	-0.615381	-1.461166
C	-2.086250	3.415205	0.726000
C	1.479544	-0.544282	-0.256864
C	2.801845	-0.176596	0.265510
C	0.146776	-0.279596	1.892887
C	-3.246518	-2.314069	-1.639113
H	5.327677	-0.263412	0.570505
H	-3.553382	1.850825	0.870514
H	-3.536199	2.659539	-0.683822
H	-1.440891	1.473399	-1.156576
H	6.273171	1.868027	-0.296108
H	4.626736	2.101569	0.274184
H	4.957390	1.992326	-1.463059
H	5.674950	-0.286628	-2.472345
H	5.787279	-1.696023	-1.411444
H	6.972161	-0.398541	-1.284384
H	-1.493862	3.059957	1.568731
H	-1.405068	3.862188	0.000184
H	-2.747290	4.204530	1.084193
H	1.435351	-0.811145	-1.304996
H	-0.475179	0.608401	2.020687
H	1.096122	-0.107973	2.385003
H	-0.378589	-1.100361	2.380889
H	-2.380402	-2.974422	-1.703558
H	-3.872689	-2.623578	-0.800755
H	-3.819025	-2.388694	-2.560678

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	1.915519
P2	N7	1.645694
P2	O3	1.636664
P2	O5	1.603541
O3	C10	1.368152
O4	C15	1.336433
O4	C8	1.435488
O5	C17	1.421708
O6	C15	1.205911
N7	H21	1.010462
N7	C9	1.455009
C8	H18	1.093019
C8	C11	1.519028
C8	C12	1.515728
C9	C13	1.517623
C9	H20	1.093475
C9	H19	1.089265
C10	C14	1.340248
C10	C16	1.486839
C11	H22	1.090518
C11	H24	1.091150
C11	H23	1.088616
C12	H27	1.089907
C12	H26	1.089748
C12	H25	1.090876
C13	H30	1.090096
C13	H28	1.089642
C13	H29	1.091151
C14	H31	1.082474
C14	C15	1.468519
C16	H34	1.089867
C16	H33	1.083001
C16	H32	1.091650
C17	H36	1.091206
C17	H37	1.087481
C17	H35	1.091044

Total SCF energy

	Value	Units
Total Energy	-1488.51052815	Eh
Nuclear Repulsion	1579.19048814	Eh
Electronic Energy	-3067.70101629	Eh
One Electron Energy	-5183.33996217	Eh
Two Electron Energy	2115.63894587	Eh
Potential Energy	-2972.31073003	Eh
Kinetic Energy	1483.80020187	Eh
Virial Ratio	2.00317450
Dispersion correction	-0.015920663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.05085	-16.81531	0.23553
y	11.27127	-10.72129	0.54998
z	-4.05915	2.78982	-1.26933
μ [Debye]			3.56682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51052815	Eh
Final Single Point Energy	-1488.52644881
Nuclear Repulsion	1579.19048814	Eh
Dispersion correction	-0.015920663	Eh

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