Propetamphos_CONF29_gas

Title:	Propetamphos_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395003
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_CONF29_gas
S	-2.825651	-0.934092	2.082975
P	-2.401556	-0.188614	0.371313
O	-0.854980	0.215145	0.071979
O	3.630521	0.663926	-0.361050
O	-2.650950	-1.115749	-0.922338
O	3.125304	-1.486539	0.005370
N	-3.210775	1.207680	0.048686
C	5.031469	0.367878	-0.454731
C	-3.045807	2.017299	-1.149306
C	0.292927	-0.523446	0.106066
C	5.648025	0.274653	0.930129
C	5.644800	1.478820	-1.284889
C	-2.071093	3.171613	-0.985006
C	1.409808	0.190920	-0.094397
C	2.776752	-0.339644	-0.131786
C	0.176919	-1.985695	0.347337
C	-3.884652	-1.815611	-1.026460
H	5.160201	-0.586924	-0.971213
H	-4.029160	2.394073	-1.439720
H	-2.724155	1.363803	-1.960241
H	-3.578792	1.676692	0.861688
H	5.207492	-0.532876	1.512304
H	5.522887	1.209896	1.477750
H	6.717259	0.076394	0.847097
H	5.183811	1.540302	-2.270556
H	6.709449	1.292209	-1.425635
H	5.536657	2.447725	-0.795620
H	-1.071205	2.813342	-0.747612
H	-2.013701	3.754474	-1.904644
H	-2.385741	3.846845	-0.188064
H	1.308800	1.257319	-0.249619
H	-0.339098	-2.176457	1.289392
H	1.155981	-2.447872	0.379364
H	-0.406569	-2.457957	-0.444022
H	-4.731412	-1.127709	-1.056310
H	-3.850882	-2.377979	-1.955692
H	-4.018033	-2.501778	-0.189632

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	1.914518
P2	N7	1.645770
P2	O3	1.626198
P2	O5	1.610996
O3	C10	1.365419
O4	C8	1.434948
O4	C15	1.337399
O5	C17	1.422206
O6	C15	1.206511
N7	H21	1.008157
N7	C9	1.455295
C8	C11	1.518772
C8	C12	1.516420
C8	H18	1.093148
C9	C13	1.519705
C9	H20	1.090015
C9	H19	1.092375
C10	C16	1.486554
C10	C14	1.340868
C11	H23	1.090976
C11	H22	1.088623
C11	H24	1.090625
C12	H26	1.090005
C12	H27	1.090805
C12	H25	1.089876
C13	H30	1.090898
C13	H28	1.088343
C13	H29	1.090300
C14	C15	1.466776
C14	H31	1.082360
C16	H32	1.090931
C16	H33	1.083142
C16	H34	1.090751
C17	H36	1.086679
C17	H35	1.091377
C17	H37	1.090365

Total SCF energy

	Value	Units
Total Energy	-1488.51256258	Eh
Nuclear Repulsion	1577.27273851	Eh
Electronic Energy	-3065.78530109	Eh
One Electron Energy	-5179.52281412	Eh
Two Electron Energy	2113.73751303	Eh
Potential Energy	-2972.30718610	Eh
Kinetic Energy	1483.79462352	Eh
Virial Ratio	2.00317964
Dispersion correction	-0.016255020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.82514	-15.48390	-0.65876
y	9.23538	-8.22405	1.01134
z	-9.41398	8.23188	-1.18210
μ [Debye]			4.29414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51256258	Eh
Final Single Point Energy	-1488.5288176
Nuclear Repulsion	1577.27273851	Eh
Dispersion correction	-0.016255020	Eh

Report data

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