fenpyrazamine_CONF49_gas

Title:	fenpyrazamine_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437401
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_CONF49_gas
S	3.042865	0.379721	-0.636901
O	-1.092839	-1.963762	-1.376713
O	1.970423	1.998582	1.146834
N	0.643529	-0.936584	-0.236173
N	0.701569	0.197029	0.578451
N	-0.794818	1.882849	1.363103
C	1.250883	-2.134565	0.394933
C	-1.450915	0.017006	-0.067817
C	-0.708875	-1.060680	-0.675023
C	-0.575558	0.759479	0.662104
C	-2.888274	0.251006	-0.231010
C	1.658975	-3.141896	-0.666817
C	0.368552	-2.733594	1.482664
C	-3.763820	0.214794	0.864675
C	1.836443	0.993923	0.492343
C	-3.396093	0.489229	-1.507472
C	-5.116097	0.463928	0.645211
C	-3.279336	-0.129531	2.243472
C	-4.745394	0.720647	-1.708737
C	-5.608936	0.717157	-0.624267
C	4.371865	1.587169	-0.302905
C	5.469052	1.334564	-1.282800
C	6.670310	0.885641	-0.947180
H	2.168246	-1.771815	0.862338
H	2.247341	-3.933962	-0.202364
H	0.800067	-3.595057	-1.154528
H	2.275908	-2.667422	-1.429013
H	0.907192	-3.529136	1.998431
H	-0.543978	-3.165382	1.071934
H	0.095770	-1.987710	2.231222
H	-2.716421	0.491494	-2.349564
H	-1.637842	2.387362	1.147400
H	-0.005846	2.416460	1.688987
H	-5.798392	0.437634	1.486505
H	-2.728879	0.688544	2.711863
H	-4.114062	-0.376282	2.898322
H	-2.607349	-0.988313	2.220448
H	-5.120933	0.900754	-2.707233
H	-6.666329	0.898207	-0.766655
H	3.964717	2.591533	-0.418410
H	4.718479	1.472259	0.723325
H	5.243711	1.541828	-2.323647
H	7.441590	0.729152	-1.688203
H	6.930295	0.661282	0.079870

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	1.826397
S1	C15	1.762921
O2	C9	1.206381
O3	C15	1.206503
N4	C7	1.484026
N4	N5	1.397161
N4	C9	1.427230
N5	C15	1.389386
N5	C10	1.397999
N6	C10	1.342175
N6	H33	1.006687
N6	H32	1.005858
C7	H24	1.091609
C7	C13	1.523320
C7	C12	1.519397
C8	C9	1.442473
C8	C11	1.465397
C8	C10	1.360258
C11	C16	1.394269
C11	C14	1.403003
C12	H27	1.089346
C12	H25	1.090532
C12	H26	1.086711
C13	H30	1.091372
C13	H28	1.090429
C13	H29	1.089886
C14	C18	1.501455
C14	C17	1.392439
C16	C19	1.383718
C16	H31	1.082164
C17	H34	1.083510
C17	C20	1.385132
C18	H37	1.090689
C18	H36	1.089258
C18	H35	1.091623
C19	H38	1.081879
C19	C20	1.386287
C20	H39	1.082189
C21	H41	1.089263
C21	C22	1.492589
C21	H40	1.089889
C22	C23	1.325592
C22	H42	1.084942
C23	H43	1.080961
C23	H44	1.082941

Total SCF energy

	Value	Units
Total Energy	-1373.43700762	Eh
Nuclear Repulsion	2122.77852638	Eh
Electronic Energy	-3496.21553400	Eh
One Electron Energy	-6094.70490010	Eh
Two Electron Energy	2598.48936610	Eh
Potential Energy	-2741.98951658	Eh
Kinetic Energy	1368.55250896	Eh
Virial Ratio	2.00356910
Dispersion correction	-0.022910578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.17184	-3.32959	0.84225
y	-7.13774	8.15018	1.01244
z	6.25527	-5.38221	0.87306
μ [Debye]			4.01625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43700762	Eh
Final Single Point Energy	-1373.4599182
Nuclear Repulsion	2122.77852638	Eh
Dispersion correction	-0.022910578	Eh

Report data

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