fenpyrazamine_CONF54_water

Title:	fenpyrazamine_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437348
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_CONF54_water
S	2.681377	0.194022	-1.373630
O	-1.353233	-2.210030	-0.949007
O	2.321475	1.679703	0.773789
N	0.570420	-1.201524	-0.160976
N	0.814804	0.000871	0.507103
N	-0.452971	1.860164	1.267399
C	1.059840	-2.395681	0.585160
C	-1.407317	-0.053285	0.097921
C	-0.822171	-1.239364	-0.423414
C	-0.398072	0.673737	0.684436
C	-2.841486	0.253298	0.114137
C	0.403902	-2.521494	1.953663
C	2.571862	-2.438441	0.696613
C	-3.587810	0.344963	-1.071235
C	1.947926	0.734302	0.126813
C	-3.479298	0.450484	1.341899
C	-4.955360	0.600595	-0.978352
C	-2.959437	0.184298	-2.423621
C	-4.836076	0.720078	1.413789
C	-5.581034	0.785340	0.244727
C	4.178083	1.235725	-1.377263
C	5.184288	0.737404	-0.397549
C	5.635471	1.445213	0.630395
H	0.750320	-3.235729	-0.036477
H	-0.684189	-2.564577	1.893251
H	0.737117	-3.443660	2.429617
H	0.679139	-1.696236	2.611675
H	2.976648	-1.614002	1.286793
H	3.056013	-2.438545	-0.277305
H	2.850302	-3.361649	1.205418
H	-2.902150	0.371519	2.255506
H	-1.332525	2.350454	1.299010
H	0.338323	2.265106	1.738245
H	-5.537759	0.668918	-1.889617
H	-2.923767	-0.862273	-2.729973
H	-3.532527	0.718899	-3.180466
H	-1.937265	0.562527	-2.446879
H	-5.309038	0.865857	2.376158
H	-6.644097	0.984667	0.283559
H	4.548578	1.140042	-2.400440
H	3.911845	2.279800	-1.218807
H	5.553828	-0.268850	-0.566373
H	6.375595	1.038733	1.307080
H	5.290364	2.452408	0.830105

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	C15	1.755330
S1	C21	1.823537
O2	C9	1.224936
O3	C15	1.204948
N4	N5	1.397071
N4	C7	1.490725
N4	C9	1.417609
N5	C15	1.402322
N5	C10	1.398307
N6	H32	1.007471
N6	H33	1.005893
N6	C10	1.323053
C7	C12	1.522788
C7	C13	1.516727
C7	H24	1.089916
C8	C9	1.421608
C8	C11	1.466662
C8	C10	1.375186
C11	C16	1.397529
C11	C14	1.403748
C12	H27	1.090773
C12	H26	1.089933
C12	H25	1.090618
C13	H30	1.090286
C13	H28	1.091725
C13	H29	1.087621
C14	C17	1.394334
C14	C18	1.499871
C16	H31	1.083519
C16	C19	1.385170
C17	H34	1.083633
C17	C20	1.386189
C18	H35	1.091070
C18	H37	1.090153
C18	H36	1.089516
C19	H38	1.082173
C19	C20	1.387778
C20	H39	1.082286
C21	H40	1.092389
C21	C22	1.490172
C21	H41	1.089075
C22	C23	1.327113
C22	H42	1.085177
C23	H43	1.082087
C23	H44	1.083247

Solvation input


CPCM Dielectric	-0.04446978Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1373.45312604	Eh
Nuclear Repulsion	2151.47751013	Eh
Electronic Energy	-3524.93063617	Eh
One Electron Energy	-6153.21657511	Eh
Two Electron Energy	2628.28593894	Eh
Potential Energy	-2741.95228801	Eh
Kinetic Energy	1368.49916197	Eh
Virial Ratio	2.00362000
Dispersion correction	-0.024093310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69554	-4.25955	1.43599
y	-3.40509	5.41585	2.01075
z	4.80694	-3.57470	1.23224
μ [Debye]			7.01813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45312604	Eh
Final Single Point Energy	-1373.47721935
CPCM Dielectric	-0.04446978	Eh
Nuclear Repulsion	2151.47751013	Eh
Dispersion correction	-0.024093310	Eh

Report data

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