fenpyrazamine_CONF8_water

Title:	fenpyrazamine_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437342
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_CONF8_water
S	2.965260	-0.058692	1.286757
O	-1.301632	-2.260518	0.742719
O	2.238149	2.020449	-0.162903
N	0.600877	-1.060827	0.205904
N	0.812762	0.254484	-0.221390
N	-0.511650	2.186365	-0.640455
C	1.273829	-2.062974	-0.670497
C	-1.407538	0.044470	0.092701
C	-0.791295	-1.199606	0.396310
C	-0.413804	0.914909	-0.283350
C	-2.842712	0.351445	0.167576
C	0.523240	-2.304298	-1.971076
C	1.562857	-3.342395	0.092020
C	-3.764610	-0.256250	-0.699103
C	1.972322	0.899289	0.196292
C	-3.291123	1.287582	1.100410
C	-5.110677	0.085283	-0.584434
C	-3.331819	-1.246094	-1.738635
C	-4.633010	1.623330	1.195074
C	-5.547701	1.013864	0.349259
C	4.439546	1.011363	1.375373
C	5.245193	0.962462	0.123289
C	5.521859	2.025951	-0.620873
H	2.235967	-1.613621	-0.916448
H	-0.412210	-2.841902	-1.815835
H	0.305464	-1.371069	-2.492805
H	1.142486	-2.908771	-2.634401
H	2.221617	-3.969495	-0.509062
H	0.664588	-3.918533	0.303656
H	2.071437	-3.134485	1.033205
H	-2.574815	1.751099	1.768369
H	-1.401018	2.650103	-0.545019
H	0.295686	2.741710	-0.868171
H	-5.828798	-0.377870	-1.250697
H	-4.099844	-1.368345	-2.501429
H	-2.411426	-0.936527	-2.234930
H	-3.147836	-2.230330	-1.305094
H	-4.959712	2.351287	1.925956
H	-6.599189	1.263137	0.410556
H	4.147856	2.023960	1.650655
H	4.998812	0.590520	2.214206
H	5.624146	-0.013051	-0.163092
H	6.130066	1.942241	-1.512005
H	5.162631	3.015565	-0.365345

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	1.823839
S1	C15	1.758627
O2	C9	1.227183
O3	C15	1.206932
N4	C7	1.491724
N4	N5	1.399113
N4	C9	1.411969
N5	C15	1.390975
N5	C10	1.394441
N6	H33	1.006009
N6	C10	1.324273
N6	H32	1.007540
C7	C13	1.517197
C7	H24	1.090009
C7	C12	1.520897
C8	C11	1.469546
C8	C9	1.421147
C8	C10	1.373530
C11	C16	1.395566
C11	C14	1.403681
C12	H26	1.091120
C12	H27	1.090345
C12	H25	1.090039
C13	H30	1.089821
C13	H29	1.087939
C13	H28	1.090192
C14	C17	1.393445
C14	C18	1.499242
C16	H31	1.083566
C16	C19	1.386488
C17	H34	1.083566
C17	C20	1.387456
C18	H37	1.091113
C18	H35	1.089340
C18	H36	1.090534
C19	H38	1.082055
C19	C20	1.386907
C20	H39	1.082368
C21	C22	1.489689
C21	H41	1.092487
C21	H40	1.089135
C22	H42	1.085009
C22	C23	1.327151
C23	H44	1.083363
C23	H43	1.082146

Solvation input


CPCM Dielectric	-0.04453573Eh
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	-1373.45569828	Eh
Nuclear Repulsion	2140.81713556	Eh
Electronic Energy	-3514.27283383	Eh
One Electron Energy	-6131.83757681	Eh
Two Electron Energy	2617.56474298	Eh
Potential Energy	-2741.95388524	Eh
Kinetic Energy	1368.49818697	Eh
Virial Ratio	2.00362259
Dispersion correction	-0.023961913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.33695	-1.82659	1.51037
y	-6.24731	8.41547	2.16816
z	-10.04779	8.91648	-1.13131
μ [Debye]			7.30606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45569828	Eh
Final Single Point Energy	-1373.47966019
CPCM Dielectric	-0.04453573	Eh
Nuclear Repulsion	2140.81713556	Eh
Dispersion correction	-0.023961913	Eh

Report data

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