Fenamiphos_CONF61_octanol

Title:	Fenamiphos_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383594
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_CONF61_octanol
S	-5.070288	0.406320	-0.065032
P	1.992146	0.162303	0.564805
O	0.726987	-0.753840	0.130092
O	2.123142	1.035073	-0.768850
O	1.816248	0.913711	1.827614
N	3.262742	-0.863502	0.583918
C	3.656987	-1.761914	-0.503584
C	3.156011	-3.178121	-0.260001
C	5.168104	-1.723884	-0.670228
C	-0.592038	-0.380644	0.092467
C	-2.870818	-1.176185	-0.100049
C	-1.506419	-1.417209	-0.045782
C	3.090437	2.101740	-0.826615
C	-1.039216	0.926468	0.177408
C	-3.326935	0.149395	-0.004399
C	-2.404372	1.178906	0.127966
C	-3.829850	-2.316122	-0.255915
C	2.478374	3.424729	-0.435313
C	-5.237787	2.182410	0.166414
H	3.202143	-1.383116	-1.421399
H	3.582870	-1.141126	1.503630
H	2.070532	-3.207991	-0.164143
H	3.435237	-3.834364	-1.085543
H	3.587776	-3.593024	0.653774
H	5.517155	-0.715068	-0.893063
H	5.482994	-2.376664	-1.485354
H	5.671541	-2.062531	0.238412
H	-1.144360	-2.436569	-0.113698
H	3.955483	1.870829	-0.198982
H	3.439714	2.126178	-1.858542
H	-0.365458	1.765777	0.279515
H	-2.726686	2.208404	0.197555
H	-4.527169	-2.374431	0.583147
H	-4.430375	-2.216198	-1.163340
H	-3.303113	-3.267472	-0.313775
H	1.617251	3.666237	-1.059090
H	2.167505	3.434826	0.608971
H	3.217399	4.215964	-0.569402
H	-4.832556	2.510739	1.122654
H	-6.307899	2.386454	0.163397
H	-4.782572	2.749624	-0.644290

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	1.798922
S1	C15	1.763226
P2	O5	1.479946
P2	N6	1.633112
P2	O4	1.599226
P2	O3	1.621395
O3	C10	1.371320
O4	C13	1.441102
N6	H21	1.012634
N6	C7	1.464662
C7	C8	1.521825
C7	C9	1.520753
C7	H20	1.092133
C8	H24	1.092497
C8	H22	1.090113
C8	H23	1.090936
C9	H26	1.090737
C9	H27	1.092592
C9	H25	1.090505
C10	C12	1.389126
C10	C14	1.384097
C11	C12	1.386586
C11	C17	1.497829
C11	C15	1.405117
C12	H28	1.083879
C13	H30	1.089709
C13	C18	1.509317
C13	H29	1.093411
C14	H31	1.081118
C14	C16	1.389180
C15	C16	1.388717
C16	H32	1.081016
C17	H35	1.088975
C17	H34	1.092719
C17	H33	1.092556
C18	H38	1.090959
C18	H37	1.089619
C18	H36	1.090393
C19	H39	1.089223
C19	H41	1.089125
C19	H40	1.089396

Solvation input


CPCM Dielectric	-0.03024152Eh
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	-1528.85542282	Eh
Nuclear Repulsion	1806.05375594	Eh
Electronic Energy	-3334.90917877	Eh
One Electron Energy	-5688.48728427	Eh
Two Electron Energy	2353.57810550	Eh
Potential Energy	-3052.55599242	Eh
Kinetic Energy	1523.70056960	Eh
Virial Ratio	2.00338311
Dispersion correction	-0.018665623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.40709	-11.25322	1.15387
y	-1.68021	1.55966	-0.12055
z	-6.17537	4.94299	-1.23238
μ [Debye]			4.30211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85542282	Eh
Final Single Point Energy	-1528.87408845
CPCM Dielectric	-0.03024152	Eh
Nuclear Repulsion	1806.05375594	Eh
Dispersion correction	-0.018665623	Eh

Report data

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