Propetamphos_CONF76_gas

Title:	Propetamphos_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394930
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_CONF76_gas
S	-2.316939	-0.987960	1.314723
P	-1.978106	-0.087177	-0.342152
O	-0.859410	1.092284	-0.290447
O	3.474306	-0.410471	-0.583310
O	-1.363045	-0.959834	-1.544176
O	3.100027	0.571051	1.394114
N	-3.290269	0.637497	-1.036033
C	4.852293	-0.649346	-0.259106
C	-4.346157	1.267216	-0.255089
C	0.332845	0.969349	0.390433
C	5.583433	-0.767552	-1.581647
C	4.986021	-1.900017	0.591045
C	-3.983649	2.638323	0.291358
C	1.347400	0.361756	-0.231252
C	2.703378	0.205896	0.316540
C	0.285532	1.604523	1.731416
C	-1.886963	-2.258534	-1.793854
H	5.240451	0.207874	0.297129
H	-4.600016	0.590361	0.560580
H	-5.229421	1.329880	-0.892984
H	-3.120929	1.063275	-1.937442
H	6.648437	-0.916810	-1.404357
H	5.467725	0.134546	-2.181954
H	5.218965	-1.615156	-2.163626
H	4.584823	-2.771223	0.071051
H	4.470829	-1.794354	1.544242
H	6.038064	-2.092747	0.803960
H	-3.157645	2.572670	0.999442
H	-3.690320	3.323102	-0.505423
H	-4.833993	3.079390	0.812168
H	1.181761	-0.036382	-1.223288
H	-0.071259	2.632243	1.639189
H	1.251530	1.602334	2.220949
H	-0.432893	1.066535	2.354233
H	-1.318759	-2.673167	-2.623109
H	-1.775452	-2.901374	-0.920019
H	-2.942556	-2.215834	-2.069099

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	1.916103
P2	N7	1.651785
P2	O5	1.607698
P2	O3	1.626432
O3	C10	1.378471
O4	C8	1.435624
O4	C15	1.335653
O5	C17	1.422481
O6	C15	1.204921
N7	H21	1.011188
N7	C9	1.456475
C8	C12	1.518163
C8	C11	1.515801
C8	H18	1.093110
C9	C13	1.519852
C9	H20	1.091326
C9	H19	1.089905
C10	C16	1.484561
C10	C14	1.336033
C11	H22	1.089928
C11	H24	1.090857
C11	H23	1.089742
C12	H27	1.090538
C12	H26	1.088656
C12	H25	1.091033
C13	H28	1.089943
C13	H30	1.090352
C13	H29	1.090791
C14	H31	1.081705
C14	C15	1.470729
C16	H32	1.091794
C16	H33	1.082959
C16	H34	1.092459
C17	H37	1.091723
C17	H35	1.087401
C17	H36	1.090535

Total SCF energy

	Value	Units
Total Energy	-1488.51230908	Eh
Nuclear Repulsion	1597.78639789	Eh
Electronic Energy	-3086.29870697	Eh
One Electron Energy	-5220.82606330	Eh
Two Electron Energy	2134.52735632	Eh
Potential Energy	-2972.32030174	Eh
Kinetic Energy	1483.80799266	Eh
Virial Ratio	2.00317043
Dispersion correction	-0.016303374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26590	-9.76759	-0.50169
y	0.82189	-0.65005	0.17184
z	-3.22001	1.78544	-1.43457
μ [Debye]			3.88756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51230908	Eh
Final Single Point Energy	-1488.52861245
Nuclear Repulsion	1597.78639789	Eh
Dispersion correction	-0.016303374	Eh

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