Fenamiphos_CONF72_octanol

Title:	Fenamiphos_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383581
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_CONF72_octanol
S	-4.857885	-0.646930	0.036722
P	2.084065	0.364583	0.697821
O	0.855544	0.888512	-0.231087
O	3.260036	1.191804	0.009106
O	1.889702	0.593427	2.146977
N	2.318782	-1.197282	0.291638
C	2.548157	-1.709346	-1.060104
C	1.757804	-2.993912	-1.251785
C	4.031928	-1.911217	-1.330705
C	-0.458203	0.509835	-0.123674
C	-2.272135	-0.772523	0.830378
C	-0.926500	-0.425406	0.790956
C	3.332882	2.627521	0.132327
C	-1.341872	1.114245	-1.001914
C	-3.165135	-0.161429	-0.062311
C	-2.686229	0.779532	-0.967907
C	-2.747508	-1.788192	1.823972
C	4.745975	3.019980	0.477188
C	-5.663692	0.391011	-1.192376
H	2.163402	-0.964763	-1.760672
H	2.619928	-1.803702	1.043796
H	2.094326	-3.767761	-0.557867
H	0.692408	-2.830108	-1.086243
H	1.886787	-3.378471	-2.264230
H	4.457517	-2.646849	-0.644298
H	4.587009	-0.980145	-1.214279
H	4.195033	-2.272183	-2.347325
H	-0.261889	-0.908864	1.494486
H	3.024185	3.060616	-0.820390
H	2.644252	2.989124	0.899589
H	-0.985477	1.846745	-1.715167
H	-3.350509	1.269766	-1.665968
H	-1.924176	-2.154031	2.435523
H	-3.500204	-1.372904	2.498268
H	-3.201414	-2.652350	1.332883
H	5.453981	2.680848	-0.279701
H	4.815126	4.106839	0.535602
H	5.045898	2.612901	1.443200
H	-5.306528	0.191586	-2.201725
H	-5.562149	1.451190	-0.964442
H	-6.721969	0.135675	-1.151579

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	1.763780
S1	C19	1.799258
P2	O5	1.479932
P2	O4	1.594218
P2	N6	1.630797
P2	O3	1.626848
O3	C10	1.371446
O4	C13	1.442835
N6	C7	1.463567
N6	H21	1.012016
C7	C8	1.520365
C7	C9	1.521694
C7	H20	1.092353
C8	H24	1.090673
C8	H22	1.092525
C8	H23	1.090552
C9	H26	1.090213
C9	H27	1.091062
C9	H25	1.092445
C10	C14	1.384734
C10	C12	1.389434
C11	C12	1.390244
C11	C15	1.402775
C11	C17	1.498263
C12	H28	1.081847
C13	C18	1.506581
C13	H29	1.091116
C13	H30	1.092547
C14	C16	1.385816
C14	H31	1.082730
C15	C16	1.390993
C16	H32	1.081151
C17	H35	1.092688
C17	H33	1.088902
C17	H34	1.092561
C18	H37	1.090622
C18	H38	1.090342
C18	H36	1.090488
C19	H41	1.089409
C19	H39	1.089092
C19	H40	1.089148

Solvation input


CPCM Dielectric	-0.02967495Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85586020	Eh
Nuclear Repulsion	1816.33348806	Eh
Electronic Energy	-3345.18934826	Eh
One Electron Energy	-5708.91793752	Eh
Two Electron Energy	2363.72858926	Eh
Potential Energy	-3052.55732996	Eh
Kinetic Energy	1523.70146975	Eh
Virial Ratio	2.00338281
Dispersion correction	-0.018700618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.39669	-9.19229	0.20440
y	-5.02003	4.83390	-0.18613
z	-8.15401	6.18523	-1.96878
μ [Debye]			5.05333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.8558602	Eh
Final Single Point Energy	-1528.87456082
CPCM Dielectric	-0.02967495	Eh
Nuclear Repulsion	1816.33348806	Eh
Dispersion correction	-0.018700618	Eh

Report data

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