fenpyrazamine_CONF96_water

Title:	fenpyrazamine_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437341
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_CONF96_water
S	3.011346	-0.220504	-0.968866
O	-1.274117	-2.063755	-1.467870
O	2.481906	1.093051	1.253280
N	0.590349	-1.428518	-0.256774
N	0.859463	-0.349962	0.589061
N	-0.282920	1.587069	1.356240
C	0.810901	-2.754489	0.386169
C	-1.264252	-0.071361	-0.132918
C	-0.734731	-1.249703	-0.729016
C	-0.280887	0.458205	0.666040
C	-2.630461	0.420609	-0.337596
C	-0.029864	-2.925300	1.644710
C	2.275249	-3.036703	0.660870
C	-3.543376	0.531328	0.723362
C	2.109477	0.271222	0.454953
C	-3.042323	0.742973	-1.633025
C	-4.831243	0.990654	0.449081
C	-3.178489	0.160154	2.130090
C	-4.329661	1.185286	-1.888462
C	-5.227846	1.316870	-0.838062
C	4.460035	0.874965	-0.797836
C	4.162591	2.269154	-1.230807
C	4.243182	3.330554	-0.437962
H	0.472783	-3.465904	-0.367618
H	0.089114	-3.940171	2.023096
H	0.284061	-2.242043	2.434960
H	-1.094100	-2.772376	1.460474
H	2.359726	-4.045129	1.066861
H	2.703160	-2.357460	1.400491
H	2.878429	-2.992983	-0.243469
H	-2.334932	0.655673	-2.448779
H	-1.094594	2.182978	1.318930
H	0.461886	1.833740	1.986641
H	-5.540053	1.078131	1.264199
H	-4.066186	-0.118090	2.697057
H	-2.480941	-0.677713	2.164711
H	-2.711595	0.991571	2.662570
H	-4.628306	1.428844	-2.899715
H	-6.236476	1.664565	-1.020479
H	4.844745	0.820471	0.220597
H	5.202746	0.415908	-1.454021
H	3.874215	2.391552	-2.269837
H	4.033196	4.324428	-0.811564
H	4.529117	3.250436	0.604218

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	1.755683
S1	C21	1.824282
O2	C9	1.224550
O3	C15	1.204754
N4	N5	1.396833
N4	C7	1.490040
N4	C9	1.418035
N5	C15	1.402280
N5	C10	1.399806
N6	H32	1.007628
N6	C10	1.323146
N6	H33	1.006473
C7	H24	1.090243
C7	C13	1.516384
C7	C12	1.523151
C8	C10	1.373237
C8	C9	1.422749
C8	C11	1.466443
C11	C14	1.404031
C11	C16	1.397027
C12	H25	1.089631
C12	H27	1.090838
C12	H26	1.090818
C13	H28	1.090361
C13	H29	1.091567
C13	H30	1.087918
C14	C18	1.499932
C14	C17	1.394565
C16	H31	1.083272
C16	C19	1.384965
C17	H34	1.083735
C17	C20	1.385802
C18	H36	1.090776
C18	H35	1.089439
C18	H37	1.092144
C19	H38	1.082193
C19	C20	1.388305
C20	H39	1.082360
C21	C22	1.489866
C21	H41	1.092214
C21	H40	1.090035
C22	C23	1.327278
C22	H42	1.085231
C23	H44	1.083659
C23	H43	1.082339

Solvation input


CPCM Dielectric	-0.04696234Eh
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	-1373.45286035	Eh
Nuclear Repulsion	2154.07781231	Eh
Electronic Energy	-3527.53067266	Eh
One Electron Energy	-6158.22882322	Eh
Two Electron Energy	2630.69815056	Eh
Potential Energy	-2741.95075523	Eh
Kinetic Energy	1368.49789487	Eh
Virial Ratio	2.00362073
Dispersion correction	-0.024063571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31206	-0.00667	1.30539
y	-1.68366	3.33852	1.65486
z	9.92694	-7.87294	2.05400
μ [Debye]			7.48064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45286035	Eh
Final Single Point Energy	-1373.47692392
CPCM Dielectric	-0.04696234	Eh
Nuclear Repulsion	2154.07781231	Eh
Dispersion correction	-0.024063571	Eh

Report data

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