fenpyrazamine_CONF34_octanol

Title:	fenpyrazamine_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437381
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_CONF34_octanol
S	3.097325	0.099220	0.581854
O	-1.259635	-1.591669	1.873910
O	2.223676	0.910505	-1.772960
N	0.596441	-1.127767	0.573061
N	0.774961	-0.376893	-0.591616
N	-0.552331	0.983252	-2.023406
C	1.154053	-2.505548	0.468472
C	-1.395578	-0.155169	-0.038002
C	-0.767680	-1.005319	0.923103
C	-0.444543	0.193893	-0.961017
C	-2.822862	0.188130	-0.037835
C	0.272284	-3.435241	-0.351113
C	1.486229	-3.057229	1.843014
C	-3.269212	1.513575	0.077560
C	1.983592	0.281301	-0.772132
C	-3.759394	-0.844973	-0.124651
C	-4.642534	1.758400	0.068964
C	-2.317428	2.663925	0.223416
C	-5.119087	-0.584705	-0.121404
C	-5.562695	0.727568	-0.030703
C	4.561713	0.935928	-0.113157
C	4.525091	2.411104	0.092836
C	5.392880	3.064280	0.855273
H	2.098759	-2.385992	-0.063474
H	0.793915	-4.379799	-0.510779
H	-0.670481	-3.662066	0.147854
H	0.052009	-3.018845	-1.335590
H	2.060963	-3.976900	1.726068
H	0.600220	-3.294660	2.427654
H	2.097118	-2.355994	2.412011
H	-3.411313	-1.867194	-0.209578
H	0.172097	1.034235	-2.718993
H	-1.466799	1.319173	-2.279975
H	-4.994380	2.779727	0.157090
H	-1.425095	2.387817	0.785601
H	-1.984310	3.046404	-0.744254
H	-2.793815	3.495889	0.741898
H	-5.827557	-1.400070	-0.191803
H	-6.622780	0.947531	-0.029253
H	5.410903	0.486336	0.403412
H	4.640716	0.666876	-1.166988
H	3.740959	2.955867	-0.422001
H	5.336431	4.137989	0.978058
H	6.188324	2.553258	1.385315

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	1.762621
S1	C21	1.824158
O2	C9	1.220598
O3	C15	1.206315
N4	N5	1.397195
N4	C7	1.490017
N4	C9	1.413630
N5	C15	1.388018
N5	C10	1.396225
N6	H32	1.005603
N6	H33	1.007434
N6	C10	1.327922
C7	H24	1.090747
C7	C12	1.521041
C7	C13	1.517913
C8	C11	1.467990
C8	C9	1.428543
C8	C10	1.370499
C11	C16	1.397115
C11	C14	1.403335
C12	H25	1.090771
C12	H27	1.091376
C12	H26	1.090515
C13	H28	1.090775
C13	H29	1.087745
C13	H30	1.090263
C14	C18	1.500157
C14	C17	1.395001
C16	C19	1.384383
C16	H31	1.083194
C17	C20	1.385368
C17	H34	1.083822
C18	H35	1.090204
C18	H37	1.089923
C18	H36	1.092540
C19	C20	1.388191
C19	H38	1.082454
C20	H39	1.082666
C21	C22	1.489939
C21	H41	1.090500
C21	H40	1.090917
C22	C23	1.327029
C22	H42	1.084752
C23	H43	1.082180
C23	H44	1.083891

Solvation input


CPCM Dielectric	-0.03681660Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1373.46280076	Eh
Nuclear Repulsion	2130.64206260	Eh
Electronic Energy	-3504.10486336	Eh
One Electron Energy	-6111.12257657	Eh
Two Electron Energy	2607.01771321	Eh
Potential Energy	-2741.95507626	Eh
Kinetic Energy	1368.49227550	Eh
Virial Ratio	2.00363212
Dispersion correction	-0.023053006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.59439	-2.32747	1.26691
y	-1.12433	1.94449	0.82017
z	0.34859	-2.62172	-2.27313
μ [Debye]			6.93536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.46280076	Eh
Final Single Point Energy	-1373.48585377
CPCM Dielectric	-0.0368166	Eh
Nuclear Repulsion	2130.6420626	Eh
Dispersion correction	-0.023053006	Eh

Report data

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