fenpyrazamine_CONF40_octanol

Title:	fenpyrazamine_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437380
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fenpyrazamine_CONF40_octanol
S	2.973297	0.138911	-1.306033
O	-1.213998	-2.224888	-0.909325
O	2.200577	2.088190	0.297845
N	0.644807	-0.996997	-0.292400
N	0.808771	0.296463	0.207379
N	-0.566052	2.180228	0.673138
C	1.350067	-2.029490	0.515059
C	-1.402355	0.033208	-0.123556
C	-0.740803	-1.173111	-0.509441
C	-0.438079	0.915402	0.295237
C	-2.851003	0.246926	-0.197916
C	1.648283	-3.259469	-0.323581
C	0.627271	-2.353491	1.813314
C	-3.616905	0.565379	0.935852
C	1.955011	0.995303	-0.147847
C	-3.488174	0.091620	-1.431857
C	-4.990111	0.753267	0.781289
C	-3.006851	0.690043	2.300873
C	-4.855365	0.265865	-1.562734
C	-5.610369	0.607817	-0.449299
C	4.399084	1.249993	-1.314345
C	5.292634	1.187789	-0.116922
C	5.187453	0.392695	0.937866
H	2.310092	-1.578820	0.770443
H	0.758359	-3.845753	-0.541959
H	2.122260	-2.988431	-1.267268
H	2.340941	-3.900753	0.222444
H	-0.329392	-2.848516	1.643269
H	0.453809	-1.456958	2.411212
H	1.242358	-3.025780	2.412675
H	-2.896079	-0.157844	-2.303802
H	-1.454944	2.638383	0.552799
H	0.223082	2.741202	0.946611
H	-5.586319	1.003034	1.651367
H	-3.757121	0.530266	3.074988
H	-2.207398	-0.034806	2.457248
H	-2.580178	1.680744	2.473547
H	-5.327652	0.138939	-2.528436
H	-6.679766	0.752726	-0.536471
H	4.961291	0.961793	-2.207580
H	4.065356	2.273110	-1.494680
H	6.117213	1.893530	-0.164699
H	5.914785	0.443596	1.737790
H	4.395619	-0.338009	1.052764

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	1.807606
S1	C15	1.764004
O2	C9	1.220678
O3	C15	1.205548
N4	C7	1.488430
N4	N5	1.396317
N4	C9	1.413520
N5	C15	1.388679
N5	C10	1.394790
N6	H32	1.007232
N6	C10	1.326262
N6	H33	1.006087
C7	H24	1.090859
C7	C13	1.520815
C7	C12	1.518255
C8	C9	1.428903
C8	C11	1.466215
C8	C10	1.372400
C11	C14	1.404795
C11	C16	1.397397
C12	H26	1.090257
C12	H27	1.090488
C12	H25	1.087834
C13	H29	1.091486
C13	H30	1.090659
C13	H28	1.090490
C14	C17	1.394592
C14	C18	1.500330
C16	H31	1.083096
C16	C19	1.384450
C17	H34	1.083920
C17	C20	1.385721
C18	H37	1.092408
C18	H36	1.090406
C18	H35	1.089811
C19	H38	1.082472
C19	C20	1.388056
C20	H39	1.082685
C21	C22	1.495367
C21	H40	1.094077
C21	H41	1.091175
C22	C23	1.325072
C22	H42	1.086409
C23	H43	1.082350
C23	H44	1.083573

Solvation input


CPCM Dielectric	-0.03775341Eh
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	-1373.46266061	Eh
Nuclear Repulsion	2150.50175451	Eh
Electronic Energy	-3523.96441512	Eh
One Electron Energy	-6150.84807248	Eh
Two Electron Energy	2626.88365736	Eh
Potential Energy	-2741.95203154	Eh
Kinetic Energy	1368.48937093	Eh
Virial Ratio	2.00363415
Dispersion correction	-0.023972373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70400	-2.26784	1.43617
y	-5.27465	7.45091	2.17625
z	10.71343	-9.64580	1.06763
μ [Debye]			7.16160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46266061	Eh
Final Single Point Energy	-1373.48663298
CPCM Dielectric	-0.03775341	Eh
Nuclear Repulsion	2150.50175451	Eh
Dispersion correction	-0.023972373	Eh

Report data

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