Fenamiphos_CONF123_gas

Title:	Fenamiphos_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383739
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_CONF123_gas
S	-4.764245	1.028411	0.039765
P	2.023209	-0.207336	0.210020
O	0.767607	-1.003453	-0.460352
O	1.999239	1.148442	-0.642009
O	1.959351	-0.074816	1.676360
N	3.344472	-1.014135	-0.353716
C	3.905277	-2.164238	0.354885
C	5.385969	-2.275263	0.022978
C	3.161931	-3.459730	0.049311
C	-0.510757	-0.525438	-0.289566
C	-2.478078	0.463474	-1.284018
C	-1.177032	-0.004712	-1.387970
C	2.069555	2.427057	0.000548
C	-1.136807	-0.579582	0.941741
C	-3.114262	0.413004	-0.033583
C	-2.436490	-0.110260	1.060846
C	-3.182692	1.018040	-2.485226
C	0.710884	2.885637	0.480531
C	-5.199365	0.844000	1.774998
H	3.806562	-1.945276	1.419646
H	3.469993	-1.036767	-1.356344
H	5.538235	-2.486503	-1.038534
H	5.911155	-1.352020	0.264017
H	5.846947	-3.087831	0.584612
H	2.110219	-3.390567	0.324417
H	3.596839	-4.296391	0.597739
H	3.213560	-3.699941	-1.014944
H	-0.670072	0.030839	-2.344293
H	2.782323	2.400953	0.828158
H	2.464416	3.106851	-0.755368
H	-0.620789	-0.981653	1.802448
H	-2.908735	-0.161017	2.031516
H	-3.494557	2.052552	-2.324880
H	-2.538489	0.997310	-3.362774
H	-4.083383	0.447048	-2.721282
H	0.335817	2.244100	1.277329
H	0.782500	3.901366	0.871838
H	-0.016988	2.885773	-0.331093
H	-5.204101	-0.199025	2.088328
H	-6.210613	1.234426	1.872773
H	-4.544216	1.423904	2.423564

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	1.798436
S1	C15	1.762541
P2	O5	1.473700
P2	O4	1.601456
P2	O3	1.630870
P2	N6	1.647561
O3	C10	1.375457
O4	C13	1.432718
N6	H21	1.010708
N6	C7	1.462653
C7	H20	1.091515
C7	C8	1.521492
C7	C9	1.524545
C8	H23	1.089173
C8	H22	1.092984
C8	H24	1.090046
C9	H25	1.089296
C9	H27	1.092248
C9	H26	1.090834
C10	C14	1.382385
C10	C12	1.386207
C11	C17	1.498975
C11	C12	1.386624
C11	C15	1.403875
C12	H28	1.082971
C13	C18	1.512173
C13	H29	1.092547
C13	H30	1.090616
C14	C16	1.386948
C14	H31	1.081088
C15	C16	1.389588
C16	H32	1.080644
C17	H34	1.088815
C17	H33	1.092330
C17	H35	1.092245
C18	H37	1.090851
C18	H36	1.089556
C18	H38	1.090198
C19	H41	1.089104
C19	H40	1.088400
C19	H39	1.089082

Total SCF energy

	Value	Units
Total Energy	-1528.83034259	Eh
Nuclear Repulsion	1833.26569382	Eh
Electronic Energy	-3362.09603641	Eh
One Electron Energy	-5742.24307628	Eh
Two Electron Energy	2380.14703987	Eh
Potential Energy	-3052.58750923	Eh
Kinetic Energy	1523.75716664	Eh
Virial Ratio	2.00332939
Dispersion correction	-0.019512335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78712	-7.62231	0.16481
y	-1.55877	1.65393	0.09516
z	0.64897	-1.05448	-0.40552
μ [Debye]			1.13860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.83034259	Eh
Final Single Point Energy	-1528.84985492
Nuclear Repulsion	1833.26569382	Eh
Dispersion correction	-0.019512335	Eh

Report data

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