Fenamiphos_CONF306_water

Title:	Fenamiphos_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383546
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_CONF306_water
S	-4.718399	0.246062	-0.893982
P	2.035928	-0.115211	0.795698
O	0.638549	-0.007431	1.608650
O	1.983224	1.090670	-0.256071
O	3.151483	-0.071473	1.769784
N	1.946868	-1.486242	-0.105857
C	3.167215	-2.145272	-0.600390
C	3.866021	-1.349147	-1.693702
C	2.794367	-3.536960	-1.080339
C	-0.596458	0.023291	0.984940
C	-2.431934	1.308044	0.090668
C	-1.169169	1.244217	0.663853
C	2.237032	2.451430	0.155836
C	-1.271990	-1.157068	0.740773
C	-3.120147	0.109517	-0.165105
C	-2.533210	-1.108207	0.164052
C	-3.040918	2.635544	-0.239928
C	3.674486	2.830224	-0.102398
C	-5.259216	-1.464864	-1.034208
H	3.842330	-2.244710	0.251180
H	1.183762	-1.522807	-0.774737
H	4.211022	-0.378694	-1.333906
H	4.739807	-1.890367	-2.058725
H	3.197867	-1.180177	-2.540493
H	2.323163	-4.118992	-0.288417
H	3.682721	-4.074710	-1.411169
H	2.102594	-3.486681	-1.924529
H	-0.636787	2.163522	0.877228
H	1.560104	3.070413	-0.431813
H	1.977423	2.593948	1.207013
H	-0.832870	-2.110786	1.002630
H	-3.046195	-2.041634	-0.019183
H	-2.371898	3.450843	0.029784
H	-3.259258	2.724618	-1.306411
H	-3.982329	2.789195	0.292405
H	3.934284	2.712070	-1.154520
H	3.823175	3.877539	0.162088
H	4.362346	2.233728	0.496334
H	-6.254903	-1.430670	-1.473429
H	-5.331760	-1.950624	-0.062572
H	-4.614814	-2.044779	-1.692619

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	1.761907
S1	C19	1.799837
P2	O5	1.481627
P2	O4	1.600982
P2	N6	1.643307
P2	O3	1.620239
O3	C10	1.383908
O4	C13	1.444214
N6	C7	1.472457
N6	H21	1.015415
C7	C9	1.518605
C7	H20	1.091256
C7	C8	1.522326
C8	H22	1.090989
C8	H23	1.090717
C8	H24	1.091804
C9	H25	1.089924
C9	H26	1.089861
C9	H27	1.092582
C10	C12	1.386274
C10	C14	1.381741
C11	C12	1.388233
C11	C15	1.405533
C11	C17	1.497468
C12	H28	1.083550
C13	H29	1.089359
C13	C18	1.508789
C13	H30	1.092099
C14	H31	1.082115
C14	C16	1.387685
C15	C16	1.391291
C16	H32	1.080747
C17	H33	1.088598
C17	H34	1.092242
C17	H35	1.092356
C18	H37	1.090381
C18	H36	1.090145
C18	H38	1.089697
C19	H41	1.088605
C19	H39	1.088796
C19	H40	1.088716

Solvation input


CPCM Dielectric	-0.03993289Eh
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	-1528.84387810	Eh
Nuclear Repulsion	1828.05285788	Eh
Electronic Energy	-3356.89673598	Eh
One Electron Energy	-5731.88369935	Eh
Two Electron Energy	2374.98696337	Eh
Potential Energy	-3052.54526907	Eh
Kinetic Energy	1523.70139097	Eh
Virial Ratio	2.00337500
Dispersion correction	-0.019345884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.50612	-9.95089	-1.44477
y	-2.24766	1.92794	-0.31972
z	-12.48446	10.29067	-2.19379
μ [Debye]			6.72607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8438781	Eh
Final Single Point Energy	-1528.86322398
CPCM Dielectric	-0.03993289	Eh
Nuclear Repulsion	1828.05285788	Eh
Dispersion correction	-0.019345884	Eh

Report data

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