fenpyrazamine_CONF25_gas

Title:	fenpyrazamine_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437410
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_gas
S	3.093599	-0.386486	-0.665159
O	-1.276138	-2.382450	-0.750512
O	2.326419	1.587050	0.916662
N	0.628416	-1.365747	0.090515
N	0.848847	-0.129515	0.702774
N	-0.423740	1.787962	1.303924
C	1.154341	-2.504185	0.884177
C	-1.329110	-0.144067	0.113723
C	-0.750188	-1.408568	-0.268400
C	-0.356022	0.582775	0.727723
C	-2.738701	0.222681	-0.057369
C	1.402724	-3.705484	-0.012085
C	0.284907	-2.832074	2.091033
C	-3.124316	1.334084	-0.820073
C	2.047777	0.520847	0.429454
C	-3.719527	-0.571165	0.537904
C	-4.480706	1.636795	-0.921453
C	-2.123778	2.177907	-1.557929
C	-5.062148	-0.264006	0.416362
C	-5.444389	0.853871	-0.310568
C	4.507647	0.764548	-0.712316
C	4.282411	1.885255	-1.669150
C	4.207515	3.161510	-1.319413
H	2.127072	-2.167496	1.248720
H	2.020929	-3.427917	-0.865071
H	1.932984	-4.471602	0.554676
H	0.477288	-4.135136	-0.385798
H	0.119590	-1.952753	2.715551
H	0.780413	-3.582143	2.708516
H	-0.682525	-3.235917	1.793641
H	-3.414254	-1.441313	1.103567
H	-1.273189	2.313193	1.201510
H	0.414941	2.268709	1.579308
H	-4.785272	2.493861	-1.510476
H	-1.271632	1.588938	-1.894798
H	-2.579842	2.636780	-2.434324
H	-1.728987	2.995414	-0.949337
H	-5.806827	-0.894029	0.884288
H	-6.491381	1.107171	-0.414016
H	4.723556	1.117563	0.295315
H	5.343406	0.138254	-1.032313
H	4.176769	1.604516	-2.711663
H	4.053514	3.937065	-2.056898
H	4.292039	3.476725	-0.288109

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	1.823906
S1	C15	1.764986
O2	C9	1.207270
O3	C15	1.204907
N4	C7	1.484095
N4	N5	1.397040
N4	C9	1.425203
N5	C15	1.391081
N5	C10	1.399889
N6	H32	1.003952
N6	C10	1.337561
N6	H33	1.005157
C7	C13	1.523131
C7	H24	1.091997
C7	C12	1.519243
C8	C9	1.442266
C8	C11	1.466534
C8	C10	1.360954
C11	C16	1.395192
C11	C14	1.402010
C12	H26	1.090564
C12	H25	1.089406
C12	H27	1.086597
C13	H29	1.090603
C13	H30	1.089704
C13	H28	1.091127
C14	C17	1.393451
C14	C18	1.502513
C16	H31	1.081815
C16	C19	1.382661
C17	C20	1.383776
C17	H34	1.083638
C18	H37	1.092960
C18	H35	1.089274
C18	H36	1.089324
C19	C20	1.387150
C19	H38	1.081864
C20	H39	1.082153
C21	H41	1.092307
C21	C22	1.490720
C21	H40	1.089292
C22	C23	1.325425
C22	H42	1.084808
C23	H44	1.081708
C23	H43	1.081243

Total SCF energy

	Value	Units
Total Energy	-1373.43572058	Eh
Nuclear Repulsion	2146.46647200	Eh
Electronic Energy	-3519.90219258	Eh
One Electron Energy	-6142.22570016	Eh
Two Electron Energy	2622.32350758	Eh
Potential Energy	-2741.98894128	Eh
Kinetic Energy	1368.55322070	Eh
Virial Ratio	2.00356764
Dispersion correction	-0.023447817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.31931	-1.47173	0.84758
y	0.35377	0.83665	1.19042
z	0.74378	-0.13319	0.61059
μ [Debye]			4.02563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43572058	Eh
Final Single Point Energy	-1373.4591684
Nuclear Repulsion	2146.466472	Eh
Dispersion correction	-0.023447817	Eh

Report data

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