Propetamphos_CONF7_gas

Title:	Propetamphos_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394937
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_CONF7_gas
S	-2.520277	1.014867	1.671541
P	-2.242227	0.052834	0.039385
O	-0.720703	-0.452493	-0.269070
O	3.749511	-0.998269	0.281558
O	-2.958201	-1.379843	-0.067925
O	3.296668	1.151238	-0.151228
N	-2.684646	0.831801	-1.347147
C	5.157695	-0.732640	0.359881
C	-3.757028	1.817922	-1.388278
C	0.444474	0.260128	-0.222780
C	5.767716	-0.700623	-1.030650
C	5.748354	-1.828647	1.225335
C	-5.153052	1.218161	-1.386639
C	1.540356	-0.479341	-0.004788
C	2.920637	0.018068	0.022602
C	0.362193	1.725863	-0.460420
C	-2.837719	-2.332018	0.981666
H	5.311106	0.236018	0.842568
H	-3.601083	2.428070	-2.279430
H	-3.629779	2.479741	-0.532187
H	-2.568430	0.298559	-2.198333
H	6.841302	-0.522487	-0.960443
H	5.340834	0.095718	-1.637986
H	5.619520	-1.651374	-1.545161
H	5.295033	-1.840719	2.216337
H	6.818916	-1.666380	1.349965
H	5.609088	-2.811618	0.773362
H	-5.906407	2.002576	-1.462488
H	-5.297982	0.536249	-2.225611
H	-5.337503	0.665091	-0.465828
H	1.411402	-1.541542	0.157468
H	-0.133332	1.930436	-1.410075
H	1.348896	2.172270	-0.470156
H	-0.231790	2.203165	0.321358
H	-3.054835	-1.878957	1.950561
H	-3.563547	-3.117629	0.782376
H	-1.837215	-2.768115	1.005751

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	1.914877
P2	O3	1.632647
P2	O5	1.605210
P2	N7	1.650756
O3	C10	1.366605
O4	C8	1.435157
O4	C15	1.336799
O5	C17	1.422250
O6	C15	1.206520
N7	C9	1.457439
N7	H21	1.011124
C8	C12	1.516285
C8	C11	1.518791
C8	H18	1.093078
C9	H19	1.091216
C9	C13	1.519407
C9	H20	1.089536
C10	C16	1.487152
C10	C14	1.339885
C11	H22	1.090527
C11	H24	1.091151
C11	H23	1.088689
C12	H26	1.089939
C12	H25	1.089831
C12	H27	1.090828
C13	H30	1.089863
C13	H28	1.090231
C13	H29	1.090817
C14	C15	1.467427
C14	H31	1.082232
C16	H32	1.090523
C16	H33	1.083031
C16	H34	1.091700
C17	H37	1.091682
C17	H35	1.091403
C17	H36	1.087992

Total SCF energy

	Value	Units
Total Energy	-1488.51162905	Eh
Nuclear Repulsion	1571.27703536	Eh
Electronic Energy	-3059.78866441	Eh
One Electron Energy	-5167.61840044	Eh
Two Electron Energy	2107.82973603	Eh
Potential Energy	-2972.30799573	Eh
Kinetic Energy	1483.79636668	Eh
Virial Ratio	2.00317784
Dispersion correction	-0.015959779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.21793	-10.66956	-0.45163
y	-2.91793	2.11038	-0.80755
z	-5.77430	4.83753	-0.93676
μ [Debye]			3.34672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51162905	Eh
Final Single Point Energy	-1488.52758883
Nuclear Repulsion	1571.27703536	Eh
Dispersion correction	-0.015959779	Eh

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