Fenamiphos_CONF181_water

Title:	Fenamiphos_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383559
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_CONF181_water
S	-4.853350	-0.955220	-0.031007
P	1.951670	0.673637	0.618506
O	0.656575	1.198196	-0.206644
O	2.979324	1.523750	-0.256180
O	1.913228	0.956234	2.075923
N	2.208314	-0.903468	0.290023
C	2.322867	-1.483480	-1.049254
C	1.125935	-2.367702	-1.362085
C	3.634807	-2.241438	-1.175498
C	-0.608195	0.665705	-0.131528
C	-2.358534	-0.589858	0.959597
C	-1.061194	-0.090095	0.941029
C	4.367719	1.579121	0.135548
C	-1.448803	0.932749	-1.197776
C	-3.215292	-0.308539	-0.115371
C	-2.747475	0.450744	-1.183615
C	-2.823338	-1.409004	2.124362
C	4.656165	2.831263	0.925020
C	-5.646285	-0.268845	-1.493257
H	2.336502	-0.658587	-1.764589
H	2.065012	-1.561349	1.044969
H	1.056056	-3.194384	-0.651712
H	0.192684	-1.805426	-1.321161
H	1.217077	-2.794908	-2.361271
H	4.486809	-1.584835	-0.995292
H	3.741006	-2.664562	-2.174977
H	3.681436	-3.063570	-0.458187
H	-0.424302	-0.296788	1.791996
H	4.646519	0.687054	0.701668
H	4.936617	1.561882	-0.792929
H	-1.096139	1.516783	-2.038106
H	-3.384194	0.676704	-2.027320
H	-3.140512	-2.407108	1.813985
H	-2.030528	-1.529765	2.860432
H	-3.675491	-0.945569	2.626614
H	4.117937	2.843474	1.872443
H	5.722842	2.878948	1.145886
H	4.392525	3.726488	0.362003
H	-5.639916	0.819881	-1.484685
H	-6.681276	-0.605458	-1.459581
H	-5.198827	-0.635019	-2.415562

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	1.763107
S1	C19	1.799453
P2	O4	1.594942
P2	O5	1.485060
P2	N6	1.631266
P2	O3	1.622746
O3	C10	1.374348
O4	C13	1.443661
N6	C7	1.463967
N6	H21	1.011576
C7	H20	1.091943
C7	C8	1.520644
C7	C9	1.520403
C8	H22	1.092207
C8	H24	1.090497
C8	H23	1.090315
C9	H26	1.090537
C9	H27	1.092067
C9	H25	1.090646
C10	C14	1.383770
C10	C12	1.388100
C11	C17	1.497905
C11	C15	1.403115
C11	C12	1.390395
C12	H28	1.082820
C13	H29	1.092705
C13	H30	1.089042
C13	C18	1.508087
C14	C16	1.385308
C14	H31	1.082415
C15	C16	1.391585
C16	H32	1.080883
C17	H34	1.088545
C17	H35	1.092334
C17	H33	1.092312
C18	H37	1.090346
C18	H36	1.089701
C18	H38	1.089918
C19	H39	1.088778
C19	H40	1.088875
C19	H41	1.088553

Solvation input


CPCM Dielectric	-0.03821244Eh
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	-1528.84517228	Eh
Nuclear Repulsion	1829.58860769	Eh
Electronic Energy	-3358.43377997	Eh
One Electron Energy	-5735.31821434	Eh
Two Electron Energy	2376.88443436	Eh
Potential Energy	-3052.55476002	Eh
Kinetic Energy	1523.70958773	Eh
Virial Ratio	2.00337045
Dispersion correction	-0.019862477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.74383	-9.29181	0.45202
y	-8.98319	7.53035	-1.45284
z	-6.59883	4.59266	-2.00617
μ [Debye]			6.39998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.84517228	Eh
Final Single Point Energy	-1528.86503476
CPCM Dielectric	-0.03821244	Eh
Nuclear Repulsion	1829.58860769	Eh
Dispersion correction	-0.019862477	Eh

Report data

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