fenamidone_CONF7_octanol

Title:	fenamidone_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422673
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenamidone_CONF7_octanol
S	-1.019735	-2.205946	-1.257842
O	0.352759	2.176811	0.590743
N	-0.468572	0.255364	-0.361311
N	1.002274	-1.304267	0.298802
N	-1.568996	0.761736	-0.959235
C	1.439110	-0.036159	0.874445
C	0.420325	0.993147	0.382598
C	2.836924	0.336631	0.409551
C	1.358503	-0.126778	2.400528
C	-0.054629	-1.077420	-0.361451
C	3.430261	1.517155	0.857841
C	3.551780	-0.486771	-0.454012
C	-2.822600	0.596838	-0.379250
C	4.708160	1.863756	0.446235
C	4.833754	-0.139754	-0.861240
C	5.416881	1.035876	-0.414652
C	-3.953792	0.875513	-1.147624
C	-2.976366	0.197686	0.947188
C	-0.029794	-3.697189	-1.033660
C	-5.216628	0.759142	-0.591992
C	-4.249513	0.081719	1.487223
C	-5.377207	0.360588	0.729313
H	2.031905	-0.905670	2.756761
H	0.345868	-0.375124	2.721904
H	1.641526	0.814709	2.868750
H	2.901221	2.178811	1.531275
H	3.112470	-1.407904	-0.810734
H	-1.508649	0.868273	-1.962052
H	5.151507	2.785463	0.800979
H	5.376442	-0.795932	-1.529955
H	6.416346	1.304893	-0.731628
H	-3.841519	1.184319	-2.180565
H	-2.117212	-0.020177	1.568787
H	0.037735	-3.972079	0.016025
H	0.965444	-3.575304	-1.454361
H	-0.548707	-4.486551	-1.574253
H	-6.083272	0.980503	-1.201943
H	-4.353087	-0.230736	2.518648
H	-6.365508	0.266995	1.159267

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	C10	1.734508
S1	C19	1.803898
O2	C7	1.203723
N3	N5	1.350873
N3	C10	1.395587
N3	C7	1.373995
N4	C6	1.459551
N4	C10	1.266664
N5	C13	1.391078
N5	H28	1.010264
C6	C8	1.519534
C6	C9	1.530895
C6	C7	1.529479
C8	C11	1.395224
C8	C12	1.390953
C9	H24	1.091049
C9	H23	1.089516
C9	H25	1.088913
C11	H26	1.082213
C11	C14	1.386570
C12	C15	1.389141
C12	H27	1.081078
C13	C17	1.395584
C13	C18	1.393702
C14	C16	1.388811
C14	H29	1.082563
C15	H30	1.082709
C15	C16	1.386212
C16	H31	1.082485
C17	H32	1.083943
C17	C20	1.384566
C18	H33	1.082587
C18	C21	1.387800
C19	H34	1.087181
C19	H36	1.088395
C19	H35	1.087356
C20	C22	1.389416
C20	H37	1.082642
C21	H38	1.082679
C21	C22	1.387043
C22	H39	1.081831

Solvation input


CPCM Dielectric	-0.03152956Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1295.80629827	Eh
Nuclear Repulsion	1897.31081813	Eh
Electronic Energy	-3193.11711640	Eh
One Electron Energy	-5538.80526329	Eh
Two Electron Energy	2345.68814689	Eh
Potential Energy	-2587.01280109	Eh
Kinetic Energy	1291.20650282	Eh
Virial Ratio	2.00356240
Dispersion correction	-0.019543612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.92144	-3.07878	-0.15734
y	-4.51421	2.85859	-1.65562
z	4.31605	-5.16267	-0.84662
μ [Debye]			4.74343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1295.80629827	Eh
Final Single Point Energy	-1295.82584188
CPCM Dielectric	-0.03152956	Eh
Nuclear Repulsion	1897.31081813	Eh
Dispersion correction	-0.019543612	Eh

Report data

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