Fenamiphos_CONF201_gas

Title:	Fenamiphos_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383727
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF201_gas
S	-4.757889	-1.175577	0.341980
P	2.076965	0.495873	0.332171
O	0.671332	1.095045	-0.230670
O	3.062905	1.564173	-0.331453
O	2.174154	0.341687	1.794150
N	2.266071	-0.897779	-0.516977
C	3.069714	-2.016688	-0.028653
C	4.534326	-1.884038	-0.428153
C	2.462148	-3.322243	-0.518725
C	-0.555682	0.520327	-0.051569
C	-2.838447	0.426956	-0.854981
C	-1.542720	0.917727	-0.944266
C	3.222251	2.866378	0.246254
C	-0.843880	-0.392103	0.953033
C	-3.132597	-0.490463	0.161469
C	-2.133614	-0.890925	1.038922
C	-3.879880	0.883872	-1.832769
C	4.347173	2.888487	1.255354
C	-5.506818	0.077231	1.418006
H	3.000281	-1.992203	1.059989
H	2.154457	-0.857077	-1.520188
H	5.123722	-2.712691	-0.033788
H	4.646897	-1.885992	-1.514545
H	4.962877	-0.956701	-0.048203
H	1.420207	-3.406363	-0.212111
H	3.007600	-4.176066	-0.116621
H	2.501971	-3.394382	-1.608406
H	-1.287262	1.628739	-1.720570
H	3.434639	3.533887	-0.589394
H	2.289025	3.207948	0.702178
H	-0.097108	-0.697190	1.672314
H	-2.373476	-1.605960	1.815111
H	-4.342676	0.041147	-2.345188
H	-4.684666	1.427985	-1.336032
H	-3.449572	1.546193	-2.582656
H	4.124174	2.246497	2.105701
H	5.284324	2.560667	0.805533
H	4.490623	3.904759	1.624060
H	-5.540153	1.052884	0.936101
H	-4.965329	0.157842	2.358446
H	-6.526918	-0.241678	1.627287

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	C15	1.773003
S1	C19	1.813354
P2	O4	1.598042
P2	O5	1.473296
P2	N6	1.642887
P2	O3	1.628374
O3	C10	1.366726
O4	C13	1.433483
N6	H21	1.010221
N6	C7	1.461595
C7	H20	1.091129
C7	C8	1.523904
C7	C9	1.521112
C8	H23	1.092210
C8	H24	1.089941
C8	H22	1.090677
C9	H26	1.090055
C9	H27	1.092792
C9	H25	1.089371
C10	C12	1.388913
C10	C14	1.387376
C11	C12	1.388429
C11	C17	1.499808
C11	C15	1.400483
C12	H28	1.083257
C13	H29	1.090406
C13	H30	1.093365
C13	C18	1.511364
C14	C16	1.385501
C14	H31	1.080792
C15	C16	1.388618
C16	H32	1.082256
C17	H35	1.089112
C17	H34	1.091094
C17	H33	1.089467
C18	H37	1.089980
C18	H38	1.090564
C18	H36	1.088563
C19	H40	1.088180
C19	H41	1.089085
C19	H39	1.088688

Total SCF energy

	Value	Units
Total Energy	-1528.82988811	Eh
Nuclear Repulsion	1805.22442441	Eh
Electronic Energy	-3334.05431252	Eh
One Electron Energy	-5685.95804590	Eh
Two Electron Energy	2351.90373338	Eh
Potential Energy	-3052.59251454	Eh
Kinetic Energy	1523.76262642	Eh
Virial Ratio	2.00332549
Dispersion correction	-0.018608761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58538	-9.17123	0.41416
y	-1.43744	1.84949	0.41206
z	-1.87126	1.09605	-0.77520
μ [Debye]			2.46732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82988811	Eh
Final Single Point Energy	-1528.84849687
Nuclear Repulsion	1805.22442441	Eh
Dispersion correction	-0.018608761	Eh

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