fenpyrazamine_CONF110_octanol

Title:	fenpyrazamine_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437393
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_CONF110_octanol
S	2.620848	-0.008733	-1.412583
O	-1.339331	-2.390743	-0.642315
O	2.262959	1.752735	0.515728
N	0.568787	-1.265298	0.016196
N	0.796917	0.016067	0.522315
N	-0.497478	1.934594	1.057886
C	1.088194	-2.352366	0.888169
C	-1.423466	-0.115650	0.113210
C	-0.821982	-1.360631	-0.243338
C	-0.430805	0.687443	0.609351
C	-2.862568	0.167564	0.040796
C	0.478191	-2.305334	2.283829
C	2.603492	-2.383897	0.955874
C	-3.376888	1.171622	-0.793321
C	1.902894	0.718531	0.018380
C	-3.738487	-0.606060	0.804903
C	-4.754984	1.385555	-0.807894
C	-2.488557	2.004037	-1.669658
C	-5.105295	-0.386218	0.772449
C	-5.614643	0.621156	-0.035319
C	4.095444	1.052137	-1.577220
C	5.125859	0.710363	-0.556223
C	5.584870	1.560215	0.353593
H	0.758042	-3.263146	0.387732
H	0.784874	-1.411939	2.830070
H	-0.612047	-2.339068	2.264795
H	0.814845	-3.169652	2.856954
H	3.023154	-1.495860	1.432712
H	3.057334	-2.498653	-0.026088
H	2.902504	-3.241218	1.560351
H	-3.335775	-1.383283	1.442922
H	-1.399158	2.378342	1.125120
H	0.265689	2.358113	1.558333
H	-5.160402	2.160030	-1.448625
H	-2.058702	2.851171	-1.129875
H	-1.657292	1.426220	-2.074326
H	-3.048763	2.416321	-2.508582
H	-5.767485	-0.994704	1.374885
H	-6.680706	0.806986	-0.070267
H	4.455901	0.828350	-2.584261
H	3.810184	2.103300	-1.556510
H	5.508990	-0.304771	-0.588857
H	6.344025	1.260914	1.064890
H	5.230288	2.581965	0.418930

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	1.824002
S1	C15	1.758416
O2	C9	1.219821
O3	C15	1.202738
N4	C7	1.487225
N4	N5	1.396458
N4	C9	1.417986
N5	C15	1.403778
N5	C10	1.402007
N6	H33	1.006101
N6	H32	1.007204
N6	C10	1.327032
C7	C12	1.523871
C7	C13	1.517138
C7	H24	1.090393
C8	C10	1.369850
C8	C9	1.427896
C8	C11	1.468492
C11	C16	1.396276
C11	C14	1.403000
C12	H25	1.091141
C12	H27	1.090346
C12	H26	1.090926
C13	H30	1.090779
C13	H28	1.091833
C13	H29	1.087838
C14	C17	1.394679
C14	C18	1.500004
C16	H31	1.083199
C16	C19	1.384756
C17	H34	1.083841
C17	C20	1.385710
C18	H35	1.092601
C18	H36	1.090243
C18	H37	1.089772
C19	H38	1.082442
C19	C20	1.388066
C20	H39	1.082702
C21	H40	1.092768
C21	C22	1.490302
C21	H41	1.089379
C22	C23	1.326915
C22	H42	1.085519
C23	H44	1.083499
C23	H43	1.082516

Solvation input


CPCM Dielectric	-0.03771974Eh
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	-1373.46027452	Eh
Nuclear Repulsion	2153.71016633	Eh
Electronic Energy	-3527.17044085	Eh
One Electron Energy	-6157.43435859	Eh
Two Electron Energy	2630.26391774	Eh
Potential Energy	-2741.95752901	Eh
Kinetic Energy	1368.49725449	Eh
Virial Ratio	2.00362662
Dispersion correction	-0.024355820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65434	-5.42997	1.22437
y	0.58034	1.48558	2.06592
z	6.26444	-5.19799	1.06645
μ [Debye]			6.67889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46027452	Eh
Final Single Point Energy	-1373.48463034
CPCM Dielectric	-0.03771974	Eh
Nuclear Repulsion	2153.71016633	Eh
Dispersion correction	-0.024355820	Eh

Report data

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