Propetamphos_CONF53_water

Title:	Propetamphos_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394520
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_CONF53_water
S	-1.054889	2.472637	-0.074842
P	-1.800646	0.704428	-0.185568
O	-1.041692	-0.322354	-1.215476
O	3.097648	-0.386860	0.879675
O	-1.721148	-0.219781	1.124011
O	3.154779	-1.438067	-1.094896
N	-3.354443	0.660611	-0.685148
C	4.494942	-0.656495	1.134893
C	-4.107195	-0.566231	-0.934430
C	0.255537	-0.732271	-1.251029
C	4.668685	-0.577332	2.636484
C	5.367020	0.343618	0.401198
C	-5.573495	-0.376715	-0.607331
C	1.131491	-0.424011	-0.280086
C	2.541171	-0.815797	-0.252080
C	0.483327	-1.524215	-2.487379
C	-2.257602	0.260185	2.360153
H	4.726687	-1.669154	0.797334
H	-3.693930	-1.363098	-0.317007
H	-3.991412	-0.878382	-1.974987
H	-3.674126	1.475001	-1.192175
H	5.703488	-0.799964	2.894570
H	4.035440	-1.299493	3.152216
H	4.437350	0.420023	3.013844
H	5.244141	0.285918	-0.679726
H	6.414938	0.140772	0.623087
H	5.149152	1.363698	0.721204
H	-6.011475	0.426566	-1.201676
H	-6.125770	-1.290135	-0.827129
H	-5.715630	-0.138486	0.446779
H	0.813451	0.165863	0.567997
H	-0.229136	-2.349738	-2.531563
H	1.485893	-1.925814	-2.549004
H	0.302909	-0.897586	-3.363018
H	-1.953652	-0.444619	3.129636
H	-1.863550	1.247113	2.605154
H	-3.346400	0.304584	2.324076

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	1.922232
P2	N7	1.632723
P2	O5	1.604830
P2	O3	1.640428
O3	C10	1.360918
O4	C15	1.332112
O4	C8	1.445777
O5	C17	1.430454
O6	C15	1.214114
N7	H21	1.011190
N7	C9	1.460794
C8	C11	1.513681
C8	H18	1.092305
C8	C12	1.516263
C9	H20	1.092521
C9	C13	1.514248
C9	H19	1.089494
C10	C16	1.485808
C10	C14	1.343521
C11	H24	1.091162
C11	H23	1.090181
C11	H22	1.089491
C12	H26	1.090190
C12	H25	1.089415
C12	H27	1.091070
C13	H30	1.090002
C13	H29	1.089796
C13	H28	1.091024
C14	H31	1.080900
C14	C15	1.463379
C16	H33	1.081766
C16	H34	1.091768
C16	H32	1.091350
C17	H36	1.090564
C17	H37	1.090300
C17	H35	1.086848

Solvation input


CPCM Dielectric	-0.03072414Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52403004	Eh
Nuclear Repulsion	1591.56393205	Eh
Electronic Energy	-3080.08796209	Eh
One Electron Energy	-5208.93388954	Eh
Two Electron Energy	2128.84592745	Eh
Potential Energy	-2972.26806616	Eh
Kinetic Energy	1483.74403611	Eh
Virial Ratio	2.00322158
Dispersion correction	-0.015991089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.95086	-5.10462	-2.15376
y	-7.78636	6.90297	-0.88339
z	5.97977	-5.25441	0.72536
μ [Debye]			6.19760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52403004	Eh
Final Single Point Energy	-1488.54002113
CPCM Dielectric	-0.03072414	Eh
Nuclear Repulsion	1591.56393205	Eh
Dispersion correction	-0.015991089	Eh

Report data

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