fenpyrazamine_CONF107_water

Title:	fenpyrazamine_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437364
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_CONF107_water
S	2.993247	0.098979	0.891932
O	-1.253113	-1.610915	1.912275
O	2.418363	0.790175	-1.584923
N	0.588771	-1.288758	0.550899
N	0.831559	-0.462283	-0.549750
N	-0.358504	1.181718	-1.786170
C	0.816927	-2.733298	0.262848
C	-1.294191	-0.045913	0.096851
C	-0.736456	-1.013193	0.977021
C	-0.326387	0.275364	-0.823366
C	-2.670240	0.453203	0.174951
C	2.278777	-3.059352	0.027871
C	-0.050908	-3.230656	-0.885576
C	-3.583220	0.264993	-0.875046
C	2.070540	0.190440	-0.598060
C	-3.090039	1.093127	1.343497
C	-4.879041	0.758547	-0.727071
C	-3.209307	-0.462241	-2.132353
C	-4.385385	1.564334	1.478285
C	-5.283196	1.402311	0.432047
C	4.472708	1.042181	0.390184
C	4.267999	2.517394	0.449276
C	4.947057	3.316541	1.262856
H	0.510290	-3.232383	1.181999
H	2.676621	-2.586423	-0.871661
H	2.902819	-2.780781	0.874085
H	2.370933	-4.136825	-0.110677
H	0.219705	-2.758429	-1.830759
H	-1.114358	-3.063155	-0.709409
H	0.090728	-4.304964	-1.004777
H	-2.382788	1.234062	2.151346
H	-1.179306	1.756176	-1.891766
H	0.384192	1.282532	-2.457076
H	-5.588827	0.617017	-1.533457
H	-4.092552	-0.882414	-2.612135
H	-2.737078	0.199471	-2.861404
H	-2.511596	-1.277957	-1.939073
H	-4.689765	2.059745	2.390951
H	-6.297727	1.768835	0.520362
H	5.250210	0.724976	1.086445
H	4.768764	0.706335	-0.604125
H	3.529704	2.937483	-0.224927
H	4.779669	4.385463	1.268324
H	5.694932	2.934612	1.947791

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	C15	1.754944
S1	C21	1.824880
O2	C9	1.224298
O3	C15	1.206052
N4	C7	1.490545
N4	N5	1.397653
N4	C9	1.419064
N5	C15	1.401233
N5	C10	1.399938
N6	H32	1.007407
N6	C10	1.322687
N6	H33	1.005920
C7	H24	1.089931
C7	C12	1.516091
C7	C13	1.522951
C8	C11	1.465854
C8	C10	1.373558
C8	C9	1.421759
C11	C16	1.396866
C11	C14	1.404083
C12	H25	1.091375
C12	H27	1.090246
C12	H26	1.087708
C13	H30	1.090141
C13	H29	1.090879
C13	H28	1.090688
C14	C18	1.499834
C14	C17	1.394505
C16	H31	1.082907
C16	C19	1.384964
C17	C20	1.386120
C17	H34	1.083552
C18	H36	1.091961
C18	H35	1.089430
C18	H37	1.090665
C19	H38	1.082145
C19	C20	1.388139
C20	H39	1.082318
C21	C22	1.490520
C21	H41	1.090455
C21	H40	1.090829
C22	C23	1.327278
C22	H42	1.084483
C23	H43	1.081963
C23	H44	1.083662

Solvation input


CPCM Dielectric	-0.04641696Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1373.45282510	Eh
Nuclear Repulsion	2144.15810498	Eh
Electronic Energy	-3517.61093008	Eh
One Electron Energy	-6138.13348313	Eh
Two Electron Energy	2620.52255305	Eh
Potential Energy	-2741.95364304	Eh
Kinetic Energy	1368.50081794	Eh
Virial Ratio	2.00361856
Dispersion correction	-0.023798468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.11639	-0.86030	1.25609
y	-4.49767	5.53134	1.03367
z	-7.51594	5.01708	-2.49886
μ [Debye]			7.57888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.4528251	Eh
Final Single Point Energy	-1373.47662357
CPCM Dielectric	-0.04641696	Eh
Nuclear Repulsion	2144.15810498	Eh
Dispersion correction	-0.023798468	Eh

Report data

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