fenpyrazamine_CONF25_octanol

Title:	fenpyrazamine_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437386
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_CONF25_octanol
S	3.087219	-0.383293	-0.692190
O	-1.300500	-2.343060	-0.766950
O	2.353187	1.578591	0.914219
N	0.604435	-1.341663	0.081766
N	0.841900	-0.101294	0.677030
N	-0.407943	1.846296	1.224178
C	1.143405	-2.481304	0.872711
C	-1.341303	-0.117895	0.120840
C	-0.766006	-1.368366	-0.263316
C	-0.352817	0.623171	0.714687
C	-2.756949	0.231315	-0.049569
C	1.397671	-3.684664	-0.017814
C	0.288297	-2.812094	2.086547
C	-3.164737	1.318233	-0.838350
C	2.056451	0.523279	0.413416
C	-3.723263	-0.567351	0.567310
C	-4.529163	1.584782	-0.952715
C	-2.182894	2.184383	-1.570914
C	-5.074030	-0.295212	0.433598
C	-5.478512	0.793400	-0.326996
C	4.532899	0.727983	-0.731757
C	4.326542	1.878562	-1.656241
C	4.344300	3.151900	-1.284053
H	2.115176	-2.138785	1.231530
H	1.980282	-3.409306	-0.897380
H	1.971517	-4.424235	0.541529
H	0.479476	-4.163586	-0.350890
H	0.134217	-1.937589	2.720824
H	0.793965	-3.565043	2.692280
H	-0.686338	-3.215622	1.809418
H	-3.404256	-1.408425	1.170665
H	-1.292083	2.327838	1.244488
H	0.362539	2.254010	1.725732
H	-4.850802	2.423638	-1.559126
H	-1.313542	1.620809	-1.910123
H	-2.647628	2.638965	-2.445778
H	-1.814040	3.004753	-0.950390
H	-5.805663	-0.926710	0.920996
H	-6.530902	1.021358	-0.439799
H	4.787576	1.038350	0.281524
H	5.339763	0.083938	-1.089073
H	4.164785	1.624119	-2.699187
H	4.202431	3.945850	-2.006308
H	4.500171	3.451310	-0.254319

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	1.823867
S1	C15	1.762589
O2	C9	1.220393
O3	C15	1.205213
N4	C7	1.488242
N4	N5	1.396153
N4	C9	1.413472
N5	C15	1.390941
N5	C10	1.397718
N6	H32	1.006975
N6	C10	1.326143
N6	H33	1.005699
C7	C13	1.521193
C7	H24	1.091059
C7	C12	1.518473
C8	C9	1.429063
C8	C11	1.468006
C8	C10	1.370743
C11	C16	1.397201
C11	C14	1.403516
C12	H26	1.090472
C12	H25	1.090364
C12	H27	1.087836
C13	H29	1.090663
C13	H30	1.090664
C13	H28	1.091241
C14	C17	1.394914
C14	C18	1.500294
C16	H31	1.083147
C16	C19	1.384381
C17	C20	1.385306
C17	H34	1.083912
C18	H37	1.092754
C18	H36	1.089958
C18	H35	1.090161
C19	C20	1.388231
C19	H38	1.082420
C20	H39	1.082688
C21	H41	1.092473
C21	C22	1.490331
C21	H40	1.089920
C22	C23	1.326736
C22	H42	1.085653
C23	H44	1.083649
C23	H43	1.082652

Solvation input


CPCM Dielectric	-0.03731670Eh
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	-1373.46280204	Eh
Nuclear Repulsion	2142.76404576	Eh
Electronic Energy	-3516.22684780	Eh
One Electron Energy	-6135.61790438	Eh
Two Electron Energy	2619.39105659	Eh
Potential Energy	-2741.95317298	Eh
Kinetic Energy	1368.49037094	Eh
Virial Ratio	2.00363352
Dispersion correction	-0.023388812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.42046	-1.03416	1.38630
y	0.13262	1.77701	1.90963
z	1.10351	0.23195	1.33546
μ [Debye]			6.89197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46280204	Eh
Final Single Point Energy	-1373.48619085
CPCM Dielectric	-0.0373167	Eh
Nuclear Repulsion	2142.76404576	Eh
Dispersion correction	-0.023388812	Eh

Report data

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