Fenamiphos_CONF25_octanol

Title:	Fenamiphos_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383640
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_CONF25_octanol
S	-5.088818	-0.326535	0.221635
P	1.943826	0.232417	0.138390
O	0.652507	0.772051	-0.683486
O	3.038041	1.244655	-0.435283
O	1.783621	0.221536	1.609989
N	2.260211	-1.232308	-0.529278
C	3.157716	-2.204519	0.105743
C	4.624653	-1.828396	-0.048112
C	2.868040	-3.578807	-0.473783
C	-0.652660	0.439151	-0.417357
C	-2.963072	1.129377	-0.615894
C	-1.609820	1.365479	-0.807674
C	3.149644	2.588711	0.074765
C	-1.040008	-0.747285	0.180035
C	-3.358616	-0.072871	-0.005460
C	-2.391874	-0.992397	0.382038
C	-3.972907	2.146276	-1.051354
C	4.213341	2.674517	1.140286
C	-5.170511	-1.908212	1.074793
H	2.906766	-2.220414	1.167945
H	2.266920	-1.269007	-1.542702
H	4.850696	-0.877253	0.435861
H	5.266720	-2.584882	0.405015
H	4.899214	-1.745387	-1.101652
H	3.100510	-3.615009	-1.540722
H	1.820043	-3.850416	-0.345123
H	3.475135	-4.336986	0.020661
H	-1.292574	2.291167	-1.273543
H	3.407698	3.208732	-0.783121
H	2.188740	2.944253	0.453729
H	-0.322816	-1.500401	0.476843
H	-2.668754	-1.925993	0.851416
H	-4.577364	2.499967	-0.212803
H	-3.489246	3.014016	-1.497348
H	-4.663778	1.737900	-1.792718
H	3.952055	2.086327	2.019334
H	5.178645	2.332387	0.766521
H	4.326806	3.712576	1.455210
H	-6.227934	-2.098742	1.254363
H	-4.662222	-1.880457	2.037769
H	-4.777220	-2.724499	0.470578

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	1.763382
S1	C19	1.798959
P2	O4	1.597195
P2	N6	1.640518
P2	O5	1.480334
P2	O3	1.623019
O3	C10	1.372992
O4	C13	1.441905
N6	H21	1.014110
N6	C7	1.467638
C7	C8	1.522184
C7	H20	1.091559
C7	C9	1.519352
C8	H22	1.090870
C8	H23	1.090800
C8	H24	1.091889
C9	H26	1.090240
C9	H25	1.092571
C9	H27	1.089897
C10	C12	1.388015
C10	C14	1.383671
C11	C12	1.387016
C11	C17	1.497824
C11	C15	1.405164
C12	H28	1.083779
C13	H30	1.092410
C13	H29	1.089489
C13	C18	1.508028
C14	H31	1.081500
C14	C16	1.388678
C15	C16	1.389343
C16	H32	1.081009
C17	H34	1.088950
C17	H35	1.092563
C17	H33	1.092535
C18	H38	1.090696
C18	H36	1.089478
C18	H37	1.090213
C19	H40	1.089243
C19	H39	1.089353
C19	H41	1.089072

Solvation input


CPCM Dielectric	-0.02991409Eh
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	-1528.85455859	Eh
Nuclear Repulsion	1799.26933350	Eh
Electronic Energy	-3328.12389209	Eh
One Electron Energy	-5674.99092810	Eh
Two Electron Energy	2346.86703601	Eh
Potential Energy	-3052.56592844	Eh
Kinetic Energy	1523.71136985	Eh
Virial Ratio	2.00337544
Dispersion correction	-0.018188076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.95484	-12.38746	0.56738
y	-6.32827	5.64990	-0.67837
z	0.96999	-2.02871	-1.05872
μ [Debye]			3.50637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85455859	Eh
Final Single Point Energy	-1528.87274667
CPCM Dielectric	-0.02991409	Eh
Nuclear Repulsion	1799.2693335	Eh
Dispersion correction	-0.018188076	Eh

Report data

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