fenpyrazamine_CONF5_gas

Title:	fenpyrazamine_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437400
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_CONF5_gas
S	3.087975	-0.128350	-0.587050
O	-1.273466	-2.196199	-1.027782
O	2.236328	1.564222	1.247868
N	0.601837	-1.251978	-0.055307
N	0.792367	-0.110972	0.726593
N	-0.516779	1.712095	1.528455
C	1.164559	-2.481920	0.554855
C	-1.385679	-0.100273	0.140915
C	-0.775367	-1.280082	-0.416866
C	-0.423590	0.568268	0.837953
C	-2.798190	0.283318	0.058227
C	1.455674	-3.515776	-0.519854
C	0.304350	-3.021637	1.689885
C	-3.436164	0.486054	-1.174426
C	1.990094	0.577379	0.597466
C	-3.514582	0.483514	1.239276
C	-4.772348	0.874406	-1.173573
C	-2.712522	0.298540	-2.473430
C	-4.840799	0.881465	1.220564
C	-5.474626	1.074597	0.004104
C	4.538004	0.941154	-0.295928
C	4.442741	2.253877	-0.994776
C	5.255385	2.628506	-1.973056
H	2.124919	-2.175511	0.973342
H	2.057395	-3.082124	-1.317807
H	2.019792	-4.340186	-0.082473
H	0.545510	-3.917472	-0.956859
H	0.110205	-2.256756	2.443455
H	0.824053	-3.842230	2.185607
H	-0.649809	-3.403673	1.329309
H	-3.024134	0.300375	2.187974
H	-1.343026	2.266778	1.385139
H	0.318794	2.171603	1.848063
H	-5.271396	1.030171	-2.122505
H	-1.710106	0.727191	-2.441988
H	-2.599218	-0.759186	-2.710269
H	-3.252922	0.770792	-3.293059
H	-5.376785	1.025775	2.149362
H	-6.512735	1.378085	-0.030353
H	4.656733	1.064836	0.780583
H	5.386262	0.360689	-0.661851
H	3.661851	2.922671	-0.653061
H	5.157754	3.594916	-2.447743
H	6.048612	1.988086	-2.338993

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	1.825151
S1	C15	1.762519
O2	C9	1.208549
O3	C15	1.207275
N4	C7	1.483816
N4	N5	1.396268
N4	C9	1.424151
N5	C15	1.387462
N5	C10	1.397254
N6	C10	1.339335
N6	H32	1.005434
N6	H33	1.005723
C7	C13	1.523006
C7	H24	1.091471
C7	C12	1.519410
C8	C10	1.363240
C8	C11	1.466004
C8	C9	1.440677
C11	C16	1.395770
C11	C14	1.402692
C12	H26	1.090497
C12	H27	1.086615
C12	H25	1.089427
C13	H29	1.090506
C13	H28	1.091148
C13	H30	1.089213
C14	C18	1.498743
C14	C17	1.391476
C16	H31	1.083562
C16	C19	1.384762
C17	C20	1.385711
C17	H34	1.083413
C18	H36	1.089823
C18	H37	1.089425
C18	H35	1.090673
C19	C20	1.385212
C19	H38	1.082022
C20	H39	1.082110
C21	H41	1.091046
C21	H40	1.090078
C21	C22	1.490203
C22	H42	1.083441
C22	C23	1.325809
C23	H43	1.081114
C23	H44	1.083170

Total SCF energy

	Value	Units
Total Energy	-1373.43959314	Eh
Nuclear Repulsion	2132.43431907	Eh
Electronic Energy	-3505.87391221	Eh
One Electron Energy	-6114.05701883	Eh
Two Electron Energy	2608.18310662	Eh
Potential Energy	-2741.99552559	Eh
Kinetic Energy	1368.55593245	Eh
Virial Ratio	2.00356848
Dispersion correction	-0.022772261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.02582	-2.07854	0.94727
y	-3.79481	4.77709	0.98228
z	-2.29082	2.93506	0.64425
μ [Debye]			3.83571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43959314	Eh
Final Single Point Energy	-1373.4623654
Nuclear Repulsion	2132.43431907	Eh
Dispersion correction	-0.022772261	Eh

Report data

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