Propetamphos_CONF36_gas

Title:	Propetamphos_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394979
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_CONF36_gas
S	-2.457499	-0.318935	2.264798
P	-2.340154	-0.040668	0.374798
O	-0.852098	-0.149239	-0.296785
O	3.645987	-0.693347	-0.518998
O	-3.048020	-1.127668	-0.568096
O	3.165189	1.213287	0.552537
N	-2.941462	1.396736	-0.145124
C	5.056798	-0.476346	-0.373262
C	-3.054510	1.816931	-1.533496
C	0.313878	0.432929	0.108714
C	5.723057	-1.236597	-1.503090
C	5.520888	-0.948782	0.993120
C	-4.443603	1.615817	-2.116503
C	1.422314	-0.226479	-0.255455
C	2.801754	0.209593	-0.009606
C	0.214603	1.722823	0.842814
C	-2.747314	-2.510532	-0.428304
H	5.266897	0.591156	-0.477394
H	-2.317837	1.267283	-2.119323
H	-2.765704	2.868701	-1.597465
H	-3.527827	1.871658	0.523136
H	5.377746	-0.887838	-2.476144
H	5.525725	-2.307142	-1.432902
H	6.802635	-1.092378	-1.460706
H	5.047320	-0.384388	1.794792
H	6.599047	-0.814605	1.086835
H	5.301467	-2.008095	1.134796
H	-4.723363	0.563748	-2.103217
H	-5.194109	2.173421	-1.554481
H	-4.479149	1.967082	-3.148088
H	1.303953	-1.162257	-0.786274
H	1.197731	2.127926	1.048352
H	-0.311342	1.579437	1.788598
H	-0.356261	2.447944	0.261076
H	-3.507513	-3.058468	-0.979690
H	-1.766347	-2.743768	-0.843985
H	-2.775604	-2.815551	0.619208

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	1.913976
P2	O3	1.636191
P2	O5	1.603650
P2	N7	1.642565
O3	C10	1.364862
O4	C8	1.434823
O4	C15	1.336978
O5	C17	1.422068
O6	C15	1.206437
N7	C9	1.454964
N7	H21	1.007942
C8	H18	1.092953
C8	C12	1.518412
C8	C11	1.516045
C9	H19	1.089951
C9	C13	1.519843
C9	H20	1.092575
C10	C14	1.340175
C10	C16	1.487476
C11	H24	1.089993
C11	H22	1.089820
C11	H23	1.090840
C12	H26	1.090510
C12	H27	1.091037
C12	H25	1.088800
C13	H29	1.090894
C13	H30	1.090329
C13	H28	1.088711
C14	C15	1.467466
C14	H31	1.082339
C16	H33	1.091643
C16	H32	1.083003
C16	H34	1.090919
C17	H37	1.091384
C17	H36	1.090636
C17	H35	1.087273

Total SCF energy

	Value	Units
Total Energy	-1488.51288234	Eh
Nuclear Repulsion	1575.71026056	Eh
Electronic Energy	-3064.22314290	Eh
One Electron Energy	-5176.40186461	Eh
Two Electron Energy	2112.17872171	Eh
Potential Energy	-2972.31144095	Eh
Kinetic Energy	1483.79855861	Eh
Virial Ratio	2.00317720
Dispersion correction	-0.016235553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.56251	-12.99450	-0.43199
y	0.15405	-0.18700	-0.03295
z	-10.90177	9.53848	-1.36329
μ [Debye]			3.63598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51288234	Eh
Final Single Point Energy	-1488.52911789
Nuclear Repulsion	1575.71026056	Eh
Dispersion correction	-0.016235553	Eh

Report data

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