fenpyrazamine_CONF15_water

Title:	fenpyrazamine_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437360
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_CONF15_water
S	2.900006	-0.139177	1.292486
O	-1.260469	-2.348377	0.079349
O	2.190209	2.117300	0.120140
N	0.623178	-1.016229	-0.067534
N	0.807641	0.356930	-0.249934
N	-0.558029	2.299802	-0.378688
C	1.399188	-1.837945	-1.039769
C	-1.415950	0.035608	-0.119727
C	-0.771454	-1.226626	-0.006674
C	-0.434369	0.985851	-0.280776
C	-2.863503	0.273073	-0.123618
C	0.764769	-1.868670	-2.420710
C	1.678076	-3.219451	-0.478440
C	-3.669565	-0.081861	0.969822
C	1.931162	0.953153	0.305762
C	-3.448758	0.882516	-1.236141
C	-5.039320	0.165491	0.895177
C	-3.099887	-0.702646	2.209729
C	-4.810036	1.135024	-1.286130
C	-5.611458	0.766435	-0.215165
C	4.319112	0.932546	1.614938
C	5.269822	1.124191	0.477313
C	5.214098	0.580367	-0.730190
H	2.361513	-1.333565	-1.129088
H	-0.175649	-2.419452	-2.434397
H	0.582772	-0.862995	-2.801935
H	1.444358	-2.361184	-3.116380
H	2.105700	-3.158762	0.522208
H	2.404611	-3.719325	-1.119092
H	0.790168	-3.846521	-0.436550
H	-2.824719	1.149920	-2.080446
H	0.228121	2.906309	-0.537936
H	-1.476971	2.707981	-0.316543
H	-5.667114	-0.106750	1.735325
H	-2.106547	-0.316963	2.438978
H	-3.741807	-0.508416	3.067854
H	-3.010967	-1.785704	2.114814
H	-5.241304	1.608523	-2.158057
H	-6.677475	0.951500	-0.239937
H	3.974178	1.893371	1.999306
H	4.835691	0.449953	2.449064
H	6.091724	1.791308	0.718772
H	5.980749	0.792880	-1.463044
H	4.428250	-0.099370	-1.037800

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	1.807326
S1	C15	1.762234
O2	C9	1.226728
O3	C15	1.206979
N4	C7	1.490855
N4	N5	1.397448
N4	C9	1.411726
N5	C15	1.388013
N5	C10	1.392509
N6	H33	1.007436
N6	C10	1.323384
N6	H32	1.005606
C7	C13	1.517046
C7	C12	1.520010
C7	H24	1.090159
C8	C11	1.466906
C8	C9	1.421756
C8	C10	1.375645
C11	C16	1.397015
C11	C14	1.404039
C12	H26	1.090797
C12	H27	1.090123
C12	H25	1.089924
C13	H28	1.089882
C13	H30	1.087820
C13	H29	1.090028
C14	C18	1.499092
C14	C17	1.393909
C16	H31	1.083412
C16	C19	1.385401
C17	H34	1.083554
C17	C20	1.386122
C18	H35	1.089968
C18	H37	1.090839
C18	H36	1.089112
C19	H38	1.081873
C19	C20	1.387480
C20	H39	1.082245
C21	C22	1.494914
C21	H41	1.093397
C21	H40	1.090827
C22	H42	1.085758
C22	C23	1.325486
C23	H44	1.083616
C23	H43	1.081661

Solvation input


CPCM Dielectric	-0.04551309Eh
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	-1373.45496781	Eh
Nuclear Repulsion	2149.79439687	Eh
Electronic Energy	-3523.24936467	Eh
One Electron Energy	-6149.74426060	Eh
Two Electron Energy	2626.49489593	Eh
Potential Energy	-2741.96004087	Eh
Kinetic Energy	1368.50507307	Eh
Virial Ratio	2.00361701
Dispersion correction	-0.023703525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.13789	-2.56380	1.57409
y	-5.58783	8.04509	2.45727
z	-4.42579	4.19786	-0.22793
μ [Debye]			7.44008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45496781	Eh
Final Single Point Energy	-1373.47867133
CPCM Dielectric	-0.04551309	Eh
Nuclear Repulsion	2149.79439687	Eh
Dispersion correction	-0.023703525	Eh

Report data

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