Propetamphos_CONF45_gas

Title:	Propetamphos_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394960
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_CONF45_gas
S	-1.718390	-0.299886	2.414119
P	-2.160317	-0.088427	0.567968
O	-1.365817	-1.061805	-0.490647
O	2.905098	0.584496	0.290271
O	-3.640907	-0.496972	0.110999
O	2.934759	-1.214235	-1.039810
N	-1.960290	1.428559	-0.019978
C	4.332473	0.713080	0.227568
C	-2.174790	1.860257	-1.391358
C	-0.028668	-1.185876	-0.703904
C	4.742141	1.479325	1.469880
C	4.743929	1.422755	-1.050483
C	-1.018948	2.707491	-1.892951
C	0.868708	-0.349910	-0.162059
C	2.320530	-0.415393	-0.376467
C	0.226052	-2.346192	-1.601822
C	-4.185676	-1.763777	0.455377
H	4.781762	-0.283167	0.247633
H	-3.117284	2.408891	-1.471911
H	-2.283028	0.975861	-2.018754
H	-1.850961	2.147645	0.677142
H	4.312804	2.482093	1.478627
H	5.827055	1.579470	1.502928
H	4.426046	0.964525	2.376802
H	4.459195	0.855614	-1.935002
H	5.827108	1.547407	-1.073192
H	4.292482	2.414406	-1.109099
H	-1.192255	3.020483	-2.922613
H	-0.897142	3.610761	-1.293089
H	-0.084565	2.148870	-1.855309
H	0.539545	0.441205	0.496493
H	-0.113320	-3.263253	-1.115776
H	1.275494	-2.448635	-1.846848
H	-0.350196	-2.240196	-2.522646
H	-3.756091	-2.557113	-0.157993
H	-4.016073	-1.993171	1.508993
H	-5.255846	-1.711259	0.270005

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	1.910049
P2	N7	1.639188
P2	O5	1.602459
P2	O3	1.642973
O3	C10	1.359720
O4	C8	1.434526
O4	C15	1.336427
O5	C17	1.421325
O6	C15	1.206420
N7	C9	1.453636
N7	H21	1.007479
C8	C11	1.516014
C8	C12	1.518667
C8	H18	1.093056
C9	H19	1.093519
C9	H20	1.089724
C9	C13	1.518345
C10	C16	1.489118
C10	C14	1.340790
C11	H24	1.089698
C11	H23	1.090027
C11	H22	1.090848
C12	H26	1.090564
C12	H27	1.091152
C12	H25	1.088621
C13	H30	1.089287
C13	H28	1.090047
C13	H29	1.091131
C14	C15	1.469029
C14	H31	1.080695
C16	H33	1.082525
C16	H34	1.091427
C16	H32	1.091978
C17	H36	1.091556
C17	H37	1.087375
C17	H35	1.090939

Total SCF energy

	Value	Units
Total Energy	-1488.51375651	Eh
Nuclear Repulsion	1615.19750096	Eh
Electronic Energy	-3103.71125747	Eh
One Electron Energy	-5255.42608247	Eh
Two Electron Energy	2151.71482500	Eh
Potential Energy	-2972.31650838	Eh
Kinetic Energy	1483.80275187	Eh
Virial Ratio	2.00317495
Dispersion correction	-0.016854376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.34367	-14.90777	-0.56410
y	9.01035	-8.28245	0.72790
z	-11.03756	10.13998	-0.89758
μ [Debye]			3.26865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51375651	Eh
Final Single Point Energy	-1488.53061089
Nuclear Repulsion	1615.19750096	Eh
Dispersion correction	-0.016854376	Eh

Report data

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