Propetamphos_CONF135_gas

Title:	Propetamphos_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395063
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_CONF135_gas
S	-2.075224	-0.792339	2.190360
P	-2.095056	-0.102117	0.404938
O	-1.120396	-0.865557	-0.664267
O	3.206351	0.664661	-0.505575
O	-3.455565	-0.234970	-0.436321
O	3.109842	-1.503708	0.047276
N	-1.718326	1.491625	0.293177
C	4.629588	0.701438	-0.322052
C	-1.807092	2.301619	-0.911156
C	0.175728	-1.214850	-0.367971
C	4.962834	0.898146	1.146346
C	5.140363	1.836460	-1.187388
C	-3.111826	3.071775	-1.031393
C	1.119951	-0.276952	-0.496029
C	2.559760	-0.482314	-0.278452
C	0.309988	-2.643411	0.013243
C	-4.067001	-1.506368	-0.611139
H	5.058404	-0.242906	-0.666936
H	-1.673176	1.648159	-1.773830
H	-0.958372	2.989393	-0.920519
H	-1.691312	1.979831	1.174116
H	6.043827	0.959662	1.276522
H	4.604504	0.069228	1.754468
H	4.527092	1.823656	1.525625
H	4.888152	1.682666	-2.236400
H	6.225829	1.900128	-1.111141
H	4.726258	2.795098	-0.871888
H	-3.113698	3.682038	-1.934992
H	-3.962244	2.393911	-1.075065
H	-3.255386	3.740795	-0.181827
H	0.820725	0.719765	-0.791881
H	1.343119	-2.935018	0.156162
H	-0.138526	-3.273403	-0.757220
H	-0.244164	-2.818399	0.938259
H	-5.071112	-1.327935	-0.988332
H	-3.517375	-2.112980	-1.332045
H	-4.132882	-2.045445	0.335779

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	1.914297
P2	N7	1.641472
P2	O5	1.605102
P2	O3	1.635849
O3	C10	1.374676
O4	C8	1.435492
O4	C15	1.336120
O5	C17	1.421572
O6	C15	1.204963
N7	C9	1.454093
N7	H21	1.007536
C8	C11	1.518532
C8	C12	1.515906
C8	H18	1.092984
C9	H20	1.092450
C9	C13	1.519845
C9	H19	1.090481
C10	C14	1.337015
C10	C16	1.484633
C11	H22	1.090539
C11	H24	1.091005
C11	H23	1.088723
C12	H26	1.090002
C12	H27	1.090876
C12	H25	1.089812
C13	H28	1.090374
C13	H29	1.088401
C13	H30	1.090853
C14	C15	1.470566
C14	H31	1.081901
C16	H33	1.091635
C16	H32	1.082968
C16	H34	1.092410
C17	H36	1.090767
C17	H35	1.087360
C17	H37	1.091603

Total SCF energy

	Value	Units
Total Energy	-1488.51355309	Eh
Nuclear Repulsion	1601.11541987	Eh
Electronic Energy	-3089.62897296	Eh
One Electron Energy	-5227.28702723	Eh
Two Electron Energy	2137.65805427	Eh
Potential Energy	-2972.31541824	Eh
Kinetic Energy	1483.80186515	Eh
Virial Ratio	2.00317542
Dispersion correction	-0.016647185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.65468	-11.94586	-0.29118
y	10.66735	-9.61180	1.05555
z	-7.83409	6.75886	-1.07523
μ [Debye]			3.90074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51355309	Eh
Final Single Point Energy	-1488.53020027
Nuclear Repulsion	1601.11541987	Eh
Dispersion correction	-0.016647185	Eh

Report data

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