fenpyrazamine_CONF17_gas

Title:	fenpyrazamine_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437414
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_CONF17_gas
S	2.972619	0.095694	1.306037
O	-1.257532	-2.166385	1.135893
O	2.192893	2.004674	-0.346782
N	0.626818	-1.041784	0.395464
N	0.809924	0.205118	-0.206685
N	-0.535423	2.064706	-0.855580
C	1.282292	-2.146155	-0.348734
C	-1.410317	0.009303	0.131738
C	-0.771040	-1.179594	0.640523
C	-0.433161	0.827578	-0.346886
C	-2.852564	0.260966	0.162241
C	0.521452	-2.532317	-1.610966
C	1.543296	-3.324942	0.573788
C	-3.585041	0.512342	-1.008055
C	1.950804	0.922593	0.125888
C	-3.516500	0.212081	1.388827
C	-4.952431	0.755465	-0.898258
C	-2.945653	0.479666	-2.366723
C	-4.877532	0.440135	1.475745
C	-5.598450	0.724579	0.325762
C	4.442614	1.169258	1.192434
C	5.256893	0.852490	-0.014748
C	5.442518	1.685373	-1.029360
H	2.254214	-1.747082	-0.644788
H	0.351768	-1.667928	-2.255360
H	1.101937	-3.255573	-2.184517
H	-0.440576	-2.989085	-1.380103
H	0.624368	-3.818419	0.878975
H	2.072716	-3.001185	1.469095
H	2.168475	-4.053250	0.056145
H	-2.949195	-0.009136	2.283109
H	-1.384413	2.564634	-0.654698
H	0.300447	2.604775	-1.005270
H	-5.524266	0.950217	-1.797836
H	-3.691970	0.300137	-3.139603
H	-2.440125	1.414443	-2.617421
H	-2.198005	-0.310957	-2.434636
H	-5.373970	0.394064	2.435897
H	-6.663903	0.906442	0.379111
H	4.136437	2.213555	1.226448
H	4.994311	0.952613	2.109463
H	5.705145	-0.135217	-0.038469
H	6.042564	1.403881	-1.883585
H	4.995710	2.670533	-1.047925

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	1.823823
S1	C15	1.766528
O2	C9	1.206575
O3	C15	1.205373
N4	C7	1.484288
N4	N5	1.396738
N4	C9	1.425851
N5	C15	1.388158
N5	C10	1.397273
N6	H32	1.005518
N6	C10	1.341534
N6	H33	1.006360
C7	H24	1.091577
C7	C12	1.523558
C7	C13	1.519444
C8	C9	1.442572
C8	C11	1.464357
C8	C10	1.361429
C11	C16	1.395605
C11	C14	1.403319
C12	H25	1.091423
C12	H26	1.090423
C12	H27	1.089694
C13	H30	1.090521
C13	H29	1.089348
C13	H28	1.086778
C14	C18	1.501953
C14	C17	1.393169
C16	H31	1.081902
C16	C19	1.382741
C17	H34	1.083589
C17	C20	1.384384
C18	H36	1.091886
C18	H37	1.090263
C18	H35	1.089295
C19	H38	1.081880
C19	C20	1.386756
C20	H39	1.082179
C21	C22	1.490195
C21	H41	1.091901
C21	H40	1.088787
C22	C23	1.325741
C22	H42	1.084923
C23	H44	1.081907
C23	H43	1.081200

Total SCF energy

	Value	Units
Total Energy	-1373.43734129	Eh
Nuclear Repulsion	2143.59291079	Eh
Electronic Energy	-3517.03025208	Eh
One Electron Energy	-6136.42789479	Eh
Two Electron Energy	2619.39764271	Eh
Potential Energy	-2741.99413066	Eh
Kinetic Energy	1368.55678937	Eh
Virial Ratio	2.00356620
Dispersion correction	-0.023660357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.71110	-2.76735	0.94374
y	-4.86449	5.97354	1.10905
z	-10.56628	9.87985	-0.68643
μ [Debye]			4.09209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43734129	Eh
Final Single Point Energy	-1373.46100165
Nuclear Repulsion	2143.59291079	Eh
Dispersion correction	-0.023660357	Eh

Report data

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