Fenamiphos_CONF156_gas

Title:	Fenamiphos_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383733
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_CONF156_gas
S	-4.844640	1.033417	-0.204255
P	2.049793	0.401614	0.746501
O	0.752353	-0.575462	0.812194
O	1.882319	0.911251	-0.763867
O	2.153158	1.444071	1.781600
N	3.301883	-0.662274	0.753251
C	3.447508	-1.811213	-0.133638
C	2.993973	-3.103272	0.535085
C	4.886750	-1.902174	-0.621681
C	-0.529097	-0.151735	0.581489
C	-2.631749	-0.602952	-0.523044
C	-1.306041	-0.926292	-0.266425
C	2.418899	2.173022	-1.169243
C	-1.058292	0.973352	1.193950
C	-3.171347	0.531045	0.096813
C	-2.378915	1.303966	0.936581
C	-3.443188	-1.458043	-1.449261
C	3.923978	2.146971	-1.325321
C	-5.714361	0.008498	1.012248
H	2.808842	-1.626610	-1.000421
H	3.817757	-0.704930	1.619574
H	3.072563	-3.945862	-0.153055
H	3.614303	-3.332444	1.404550
H	1.959665	-3.031722	0.867355
H	5.187586	-0.981418	-1.120177
H	5.009807	-2.727715	-1.323240
H	5.573424	-2.073971	0.210283
H	-0.862110	-1.795676	-0.735592
H	1.938783	2.393498	-2.122407
H	2.120904	2.947290	-0.459449
H	-0.459373	1.574620	1.864349
H	-2.808457	2.181235	1.402325
H	-2.831957	-2.242179	-1.893536
H	-4.270612	-1.942635	-0.928810
H	-3.881600	-0.867660	-2.252968
H	4.426392	1.989591	-0.371458
H	4.238813	1.364203	-2.015523
H	4.264642	3.102754	-1.724863
H	-6.775846	0.236502	0.927046
H	-5.386441	0.239726	2.023584
H	-5.572069	-1.053482	0.820388

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	C19	1.812940
S1	C15	1.772831
P2	N6	1.643056
P2	O5	1.472695
P2	O4	1.602807
P2	O3	1.625529
O3	C10	1.369264
O4	C13	1.429795
N6	H21	1.009188
N6	C7	1.458712
C7	C8	1.523910
C7	C9	1.522458
C7	H20	1.092376
C8	H23	1.092382
C8	H24	1.088722
C8	H22	1.090720
C9	H25	1.089400
C9	H26	1.090342
C9	H27	1.092337
C10	C12	1.386556
C10	C14	1.385993
C11	C12	1.388490
C11	C17	1.499164
C11	C15	1.400478
C12	H28	1.083061
C13	H29	1.089790
C13	H30	1.091833
C13	C18	1.513374
C14	C16	1.385493
C14	H31	1.081509
C15	C16	1.389448
C16	H32	1.082139
C17	H33	1.088969
C17	H35	1.089359
C17	H34	1.091022
C18	H37	1.090058
C18	H38	1.090508
C18	H36	1.089515
C19	H40	1.088025
C19	H39	1.089034
C19	H41	1.088512

Total SCF energy

	Value	Units
Total Energy	-1528.82973664	Eh
Nuclear Repulsion	1819.57406854	Eh
Electronic Energy	-3348.40380518	Eh
One Electron Energy	-5714.60590307	Eh
Two Electron Energy	2366.20209789	Eh
Potential Energy	-3052.59909009	Eh
Kinetic Energy	1523.76935346	Eh
Virial Ratio	2.00332096
Dispersion correction	-0.019573729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.63027	-10.99367	0.63660
y	-11.36443	10.30978	-1.05465
z	-7.74813	7.08058	-0.66755
μ [Debye]			3.56139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.82973664	Eh
Final Single Point Energy	-1528.84931037
Nuclear Repulsion	1819.57406854	Eh
Dispersion correction	-0.019573729	Eh

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