fenpyrazamine_CONF36_gas

Title:	fenpyrazamine_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437405
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_CONF36_gas
S	2.947321	0.489168	-0.639869
O	-1.128643	-1.980578	-1.220293
O	1.959941	1.962496	1.313579
N	0.638316	-0.935919	-0.149521
N	0.711443	0.154426	0.720658
N	-0.787855	1.736859	1.686579
C	1.328795	-2.142255	0.370319
C	-1.463762	-0.041842	0.157824
C	-0.731512	-1.083604	-0.514972
C	-0.573458	0.674086	0.900335
C	-2.913846	0.172330	0.127850
C	1.721186	-3.060771	-0.774548
C	0.533962	-2.850431	1.459731
C	-3.590266	0.461627	-1.065928
C	1.813917	0.993672	0.610350
C	-3.628863	0.113778	1.324500
C	-4.964076	0.676417	-1.014036
C	-2.864092	0.543651	-2.374749
C	-4.995025	0.338680	1.358496
C	-5.666397	0.618883	0.179652
C	4.270907	1.681983	-0.293279
C	5.532968	1.333472	-1.014802
C	5.806569	0.229716	-1.695461
H	2.253545	-1.767652	0.813231
H	2.365796	-3.853515	-0.393303
H	0.856398	-3.519978	-1.245956
H	2.275455	-2.511548	-1.534920
H	0.264769	-2.167099	2.266696
H	1.137433	-3.647350	1.895372
H	-0.377362	-3.301116	1.068068
H	-3.102427	-0.134435	2.238449
H	-1.678624	2.195330	1.601563
H	-0.007424	2.270885	2.029024
H	-5.493702	0.900709	-1.932229
H	-1.928363	1.096428	-2.281156
H	-2.611112	-0.449940	-2.745084
H	-3.472058	1.039221	-3.130738
H	-5.530872	0.284202	2.296934
H	-6.734515	0.792494	0.186701
H	3.938236	2.679819	-0.582951
H	4.453387	1.711356	0.782813
H	6.297078	2.100877	-0.938441
H	6.770781	0.099484	-2.165994
H	5.102038	-0.583316	-1.814495

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	1.815162
S1	C15	1.761300
O2	C9	1.208202
O3	C15	1.206016
N4	C7	1.483995
N4	N5	1.396929
N4	C9	1.425410
N5	C15	1.389946
N5	C10	1.397605
N6	C10	1.339266
N6	H32	1.005432
N6	H33	1.005746
C7	H24	1.091632
C7	C13	1.523185
C7	C12	1.519330
C8	C9	1.440178
C8	C11	1.466121
C8	C10	1.362541
C11	C14	1.402263
C11	C16	1.395224
C12	H27	1.089507
C12	H26	1.086717
C12	H25	1.090556
C13	H28	1.091146
C13	H29	1.090431
C13	H30	1.089508
C14	C18	1.499023
C14	C17	1.391467
C16	H31	1.083535
C16	C19	1.384968
C17	H34	1.083462
C17	C20	1.386166
C18	H35	1.090830
C18	H37	1.089372
C18	H36	1.090124
C19	H38	1.082019
C19	C20	1.385254
C20	H39	1.082158
C21	H41	1.091850
C21	C22	1.494943
C21	H40	1.090989
C22	H42	1.085636
C22	C23	1.325304
C23	H43	1.080771
C23	H44	1.082384

Total SCF energy

	Value	Units
Total Energy	-1373.43666686	Eh
Nuclear Repulsion	2132.89963588	Eh
Electronic Energy	-3506.33630274	Eh
One Electron Energy	-6114.98106687	Eh
Two Electron Energy	2608.64476413	Eh
Potential Energy	-2741.98869306	Eh
Kinetic Energy	1368.55202621	Eh
Virial Ratio	2.00356920
Dispersion correction	-0.022674375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66487	-3.81225	0.85262
y	-6.70435	7.75989	1.05554
z	-2.25296	3.01608	0.76312
μ [Debye]			3.95696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.43666686	Eh
Final Single Point Energy	-1373.45934123
Nuclear Repulsion	2132.89963588	Eh
Dispersion correction	-0.022674375	Eh

Report data

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