fenpyrazamine_CONF46_octanol

Title:	fenpyrazamine_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437379
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_CONF46_octanol
S	3.080821	-0.295249	-0.663857
O	-1.236123	-2.306885	-0.815843
O	2.393468	1.515222	1.133139
N	0.646653	-1.339350	0.114902
N	0.868813	-0.133728	0.781558
N	-0.385169	1.802539	1.358823
C	1.192689	-2.515200	0.842758
C	-1.294645	-0.114786	0.151911
C	-0.711685	-1.352933	-0.263946
C	-0.325357	0.593358	0.810554
C	-2.699376	0.254091	-0.062178
C	1.448080	-3.672373	-0.107144
C	0.341262	-2.906801	2.040636
C	-3.057543	1.360474	-0.848656
C	2.083868	0.509370	0.549361
C	-3.699825	-0.541479	0.499584
C	-4.411449	1.647949	-1.017025
C	-2.027308	2.215593	-1.525795
C	-5.040461	-0.248000	0.312600
C	-5.397051	0.858192	-0.445857
C	4.524844	0.792703	-0.617613
C	4.392186	2.098245	-1.334150
C	3.346667	2.550110	-2.011687
H	2.164994	-2.186834	1.213772
H	0.531969	-4.160826	-0.432232
H	1.995854	-3.344642	-0.990954
H	2.057873	-4.419683	0.401614
H	0.845465	-3.692406	2.604751
H	-0.635531	-3.291560	1.744925
H	0.191947	-2.066187	2.720142
H	-3.417846	-1.397149	1.100871
H	-1.280996	2.261174	1.405706
H	0.333165	2.133698	1.980386
H	-4.696484	2.500803	-1.622004
H	-1.564816	2.929630	-0.840791
H	-1.222226	1.616852	-1.953434
H	-2.475579	2.795861	-2.331889
H	-5.800922	-0.876945	0.757294
H	-6.440642	1.101933	-0.600016
H	4.829412	0.948229	0.419263
H	5.325292	0.203596	-1.074084
H	5.285498	2.712930	-1.269030
H	3.383359	3.516917	-2.496530
H	2.425588	1.989460	-2.118745

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	1.808585
S1	C15	1.764433
O2	C9	1.220512
O3	C15	1.203490
N4	N5	1.395460
N4	C7	1.486793
N4	C9	1.410246
N5	C15	1.394220
N5	C10	1.398405
N6	H33	1.005987
N6	H32	1.007497
N6	C10	1.329020
C7	H24	1.091262
C7	C13	1.520918
C7	C12	1.518745
C8	C9	1.430310
C8	C11	1.468051
C8	C10	1.369233
C11	C16	1.396211
C11	C14	1.403893
C12	H27	1.090484
C12	H26	1.090222
C12	H25	1.087901
C13	H28	1.090698
C13	H29	1.090692
C13	H30	1.091172
C14	C17	1.394292
C14	C18	1.500377
C16	H31	1.083157
C16	C19	1.385062
C17	C20	1.386131
C17	H34	1.083792
C18	H37	1.089700
C18	H36	1.090653
C18	H35	1.092235
C19	C20	1.387831
C19	H38	1.082417
C20	H39	1.082708
C21	H41	1.093677
C21	H40	1.091816
C21	C22	1.495147
C22	H42	1.086317
C22	C23	1.325273
C23	H43	1.082190
C23	H44	1.083594

Solvation input


CPCM Dielectric	-0.03829834Eh
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	-1373.46168012	Eh
Nuclear Repulsion	2157.51790623	Eh
Electronic Energy	-3530.97958635	Eh
One Electron Energy	-6165.08025735	Eh
Two Electron Energy	2634.10067100	Eh
Potential Energy	-2741.95531810	Eh
Kinetic Energy	1368.49363798	Eh
Virial Ratio	2.00363030
Dispersion correction	-0.023768952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.72604	-0.31727	1.40878
y	-0.68829	2.46138	1.77310
z	0.07118	1.42676	1.49794
μ [Debye]			6.90150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46168012	Eh
Final Single Point Energy	-1373.48544907
CPCM Dielectric	-0.03829834	Eh
Nuclear Repulsion	2157.51790623	Eh
Dispersion correction	-0.023768952	Eh

Report data

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