fenpyrazamine_CONF25_water

Title:	fenpyrazamine_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437356
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_CONF25_water
S	3.095589	-0.390111	-0.702372
O	-1.310895	-2.334486	-0.775574
O	2.357826	1.582583	0.888247
N	0.602781	-1.337557	0.060784
N	0.845730	-0.096783	0.655357
N	-0.403831	1.835992	1.246095
C	1.134462	-2.472593	0.867739
C	-1.342875	-0.115384	0.124340
C	-0.770598	-1.359031	-0.267506
C	-0.347838	0.626685	0.711060
C	-2.759960	0.230230	-0.040373
C	1.404325	-3.684553	-0.004731
C	0.263345	-2.792942	2.072422
C	-3.173193	1.313201	-0.831377
C	2.061341	0.523408	0.391033
C	-3.721216	-0.573875	0.577248
C	-4.539287	1.567731	-0.952104
C	-2.195397	2.190377	-1.555653
C	-5.073899	-0.312545	0.438994
C	-5.484397	0.769820	-0.327678
C	4.543245	0.717403	-0.745841
C	4.328835	1.881881	-1.650556
C	4.371535	3.149206	-1.259915
H	2.100212	-2.124528	1.235594
H	2.008326	-3.421359	-0.873010
H	1.962501	-4.417862	0.577444
H	0.493326	-4.167439	-0.351441
H	0.085315	-1.909679	2.687584
H	0.769788	-3.528003	2.698300
H	-0.700244	-3.214780	1.785141
H	-3.396822	-1.409421	1.185175
H	-1.271698	2.345946	1.218545
H	0.393559	2.268509	1.680468
H	-4.864791	2.402525	-1.561516
H	-1.311355	1.640072	-1.877405
H	-2.655676	2.633690	-2.437895
H	-1.851759	3.018569	-0.931952
H	-5.801972	-0.947095	0.927038
H	-6.537896	0.988486	-0.445062
H	4.813788	1.011749	0.267773
H	5.340741	0.074474	-1.124363
H	4.141381	1.644362	-2.692673
H	4.225694	3.956205	-1.965962
H	4.556736	3.428458	-0.229716

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	1.823235
S1	C15	1.760602
O2	C9	1.225384
O3	C15	1.207053
N4	C7	1.490694
N4	N5	1.397162
N4	C9	1.412234
N5	C15	1.390041
N5	C10	1.396823
N6	H32	1.006978
N6	C10	1.323564
N6	H33	1.005774
C7	C13	1.520766
C7	H24	1.090477
C7	C12	1.517523
C8	C9	1.423974
C8	C11	1.467893
C8	C10	1.372955
C11	C16	1.397159
C11	C14	1.403309
C12	H26	1.090060
C12	H25	1.089953
C12	H27	1.087799
C13	H29	1.090194
C13	H30	1.090404
C13	H28	1.090996
C14	C17	1.394838
C14	C18	1.500033
C16	H31	1.083025
C16	C19	1.384615
C17	C20	1.385569
C17	H34	1.083613
C18	H37	1.092242
C18	H36	1.089373
C18	H35	1.089904
C19	C20	1.388455
C19	H38	1.082096
C20	H39	1.082337
C21	H41	1.092079
C21	C22	1.490131
C21	H40	1.089608
C22	C23	1.326852
C22	H42	1.085155
C23	H44	1.083324
C23	H43	1.082136

Solvation input


CPCM Dielectric	-0.04696669Eh
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	-1373.45464522	Eh
Nuclear Repulsion	2143.01084510	Eh
Electronic Energy	-3516.46549033	Eh
One Electron Energy	-6136.21210805	Eh
Two Electron Energy	2619.74661773	Eh
Potential Energy	-2741.95414072	Eh
Kinetic Energy	1368.49949550	Eh
Virial Ratio	2.00362086
Dispersion correction	-0.023419653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.43076	-0.88666	1.54411
y	0.18159	1.95775	2.13934
z	1.18271	0.20783	1.39054
μ [Debye]			7.58064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45464522	Eh
Final Single Point Energy	-1373.47806488
CPCM Dielectric	-0.04696669	Eh
Nuclear Repulsion	2143.0108451	Eh
Dispersion correction	-0.023419653	Eh

Report data

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