fenpyrazamine_CONF72_octanol

Title:	fenpyrazamine_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/255701
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N3O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

44
fenpyrazamine_CONF72_octanol
S	2.711655	0.047336	1.441277
O	-1.310059	-2.275778	0.794164
O	2.302883	1.836015	-0.450246
N	0.584754	-1.166689	0.071611
N	0.813554	0.120503	-0.419755
N	-0.471356	2.076141	-0.838452
C	1.072329	-2.249359	-0.824197
C	-1.399064	-0.000746	0.034471
C	-0.800795	-1.250611	0.370510
C	-0.405074	0.808964	-0.451961
C	-2.813197	0.360968	0.210591
C	2.585988	-2.333228	-0.888065
C	0.469122	-2.153970	-2.219642
C	-3.829243	-0.270761	-0.523494
C	1.948600	0.800094	0.048298
C	-3.149449	1.360913	1.124574
C	-5.149799	0.112940	-0.300694
C	-3.522616	-1.332547	-1.535575
C	-4.468316	1.737113	1.328162
C	-5.474176	1.103831	0.614197
C	4.204358	1.087795	1.563490
C	5.189434	0.754476	0.495977
C	5.624285	1.618278	-0.412498
H	0.710942	-3.159236	-0.343886
H	2.856206	-3.188739	-1.508602
H	3.039895	-1.451698	-1.345130
H	3.031061	-2.483698	0.093109
H	0.778418	-3.017702	-2.809045
H	0.807102	-1.260439	-2.746941
H	-0.621517	-2.151562	-2.202971
H	-2.362627	1.840294	1.695151
H	-1.366985	2.537663	-0.835241
H	0.283839	2.524187	-1.329228
H	-5.939562	-0.370407	-0.863942
H	-2.671992	-1.060393	-2.161566
H	-3.280527	-2.284132	-1.059536
H	-4.376192	-1.506308	-2.190305
H	-4.706698	2.513244	2.043950
H	-6.509821	1.381893	0.763837
H	3.931092	2.142259	1.573823
H	4.602519	0.841116	2.550815
H	5.559574	-0.265945	0.491927
H	6.351681	1.325575	-1.158748
H	5.278974	2.644859	-0.442967

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	C21	1.823637
S1	C15	1.757637
O2	C9	1.220574
O3	C15	1.202994
N4	C7	1.487406
N4	C9	1.419905
N4	N5	1.396658
N5	C15	1.403299
N5	C10	1.400025
N6	C10	1.326464
N6	H32	1.007554
N6	H33	1.005945
C7	C13	1.523228
C7	C12	1.517326
C7	H24	1.090493
C8	C11	1.470247
C8	C9	1.425837
C8	C10	1.371227
C11	C14	1.403678
C11	C16	1.395822
C12	H26	1.091804
C12	H25	1.090863
C12	H27	1.087857
C13	H29	1.091179
C13	H30	1.090769
C13	H28	1.090455
C14	C18	1.498572
C14	C17	1.393102
C16	C19	1.386501
C16	H31	1.083722
C17	C20	1.387123
C17	H34	1.083789
C18	H36	1.091208
C18	H35	1.090639
C18	H37	1.089705
C19	C20	1.386559
C19	H38	1.082385
C20	H39	1.082715
C21	C22	1.490322
C21	H41	1.092792
C21	H40	1.089346
C22	C23	1.326867
C22	H42	1.085486
C23	H44	1.083530
C23	H43	1.082437

Solvation input


CPCM Dielectric	-0.03590567Eh
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	-1373.46059076	Eh
Nuclear Repulsion	2151.34709789	Eh
Electronic Energy	-3524.80768865	Eh
One Electron Energy	-6152.78209783	Eh
Two Electron Energy	2627.97440918	Eh
Potential Energy	-2741.95685070	Eh
Kinetic Energy	1368.49625994	Eh
Virial Ratio	2.00362758
Dispersion correction	-0.024524263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87687	-3.72542	1.15145
y	-4.54965	6.40461	1.85496
z	-11.50485	10.24066	-1.26419
μ [Debye]			6.41263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46059076	Eh
CPCM Dielectric	-0.03590567	Eh
Nuclear Repulsion	2151.34709789	Eh
Dispersion correction	-0.024524263	Eh

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