fenpyrazamine_CONF135_water

Title:	fenpyrazamine_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437361
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_CONF135_water
S	2.894886	-0.319019	-0.913476
O	-1.304808	-2.285371	-0.966229
O	2.516340	1.158670	1.235679
N	0.606770	-1.533321	0.092654
N	0.901317	-0.396018	0.849542
N	-0.261615	1.533795	1.602392
C	0.904412	-2.811113	0.793879
C	-1.244603	-0.170898	0.163343
C	-0.737706	-1.406040	-0.329669
C	-0.251776	0.403445	0.915657
C	-2.609705	0.317610	-0.063618
C	0.122858	-2.944005	2.092892
C	2.389112	-3.018380	1.017915
C	-2.860184	1.515754	-0.750290
C	2.109287	0.256797	0.549983
C	-3.683424	-0.460126	0.376467
C	-4.185190	1.902845	-0.951340
C	-1.752960	2.381777	-1.275798
C	-4.992724	-0.064018	0.161798
C	-5.243562	1.128149	-0.504202
C	4.284174	0.837881	-0.961196
C	3.969171	2.224617	-1.422960
C	2.800753	2.696171	-1.834081
H	0.564524	-3.574968	0.094894
H	0.443946	-2.211650	2.833492
H	-0.951758	-2.835643	1.945396
H	0.291829	-3.933426	2.516658
H	2.818838	-2.277724	1.694172
H	2.949750	-3.007153	0.085991
H	2.534321	-3.995187	1.479681
H	-3.483235	-1.383959	0.905295
H	-1.075276	2.126579	1.571099
H	0.522117	1.831072	2.158709
H	-4.387169	2.825885	-1.481890
H	-1.418655	3.107046	-0.530628
H	-0.880108	1.800218	-1.573920
H	-2.087569	2.953251	-2.140914
H	-5.810738	-0.679807	0.511719
H	-6.261185	1.452133	-0.680286
H	4.777455	0.855229	0.012072
H	5.002108	0.377074	-1.645059
H	4.830968	2.885215	-1.411969
H	2.706997	3.724648	-2.156029
H	1.901381	2.092901	-1.873078

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	1.757965
S1	C21	1.808540
O2	C9	1.224760
O3	C15	1.203846
N4	N5	1.397532
N4	C7	1.487636
N4	C9	1.414982
N5	C15	1.405381
N5	C10	1.404684
N6	H32	1.007182
N6	C10	1.322646
N6	H33	1.006031
C7	H24	1.089761
C7	C13	1.515746
C7	C12	1.521815
C8	C9	1.423229
C8	C11	1.467534
C8	C10	1.371697
C11	C16	1.396933
C11	C14	1.403498
C12	H27	1.089533
C12	H26	1.090090
C12	H25	1.089922
C13	H30	1.090168
C13	H28	1.091128
C13	H29	1.087623
C14	C17	1.394956
C14	C18	1.500700
C16	H31	1.083145
C16	C19	1.384648
C17	C20	1.385726
C17	H34	1.083643
C18	H37	1.089482
C18	H36	1.090394
C18	H35	1.092270
C19	C20	1.388430
C19	H38	1.082029
C20	H39	1.082371
C21	H40	1.091273
C21	C22	1.495155
C21	H41	1.093362
C22	H42	1.085912
C22	C23	1.325362
C23	H43	1.081760
C23	H44	1.083663

Solvation input


CPCM Dielectric	-0.04792510Eh
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	-1373.45148388	Eh
Nuclear Repulsion	2176.61547667	Eh
Electronic Energy	-3550.06696056	Eh
One Electron Energy	-6203.27922847	Eh
Two Electron Energy	2653.21226791	Eh
Potential Energy	-2741.96109072	Eh
Kinetic Energy	1368.50960683	Eh
Virial Ratio	2.00361114
Dispersion correction	-0.024729477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.69957	-1.20839	1.49118
y	1.87903	0.13371	2.01274
z	2.88757	-1.32666	1.56091
μ [Debye]			7.50205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45148388	Eh
Final Single Point Energy	-1373.47621336
CPCM Dielectric	-0.0479251	Eh
Nuclear Repulsion	2176.61547667	Eh
Dispersion correction	-0.024729477	Eh

Report data

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