Fenamidone_0b

Title:	Fenamidone_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285345
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H18N3OS
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
Fenamidone_0b
C	0.568821	3.679673	0.845766
S	1.369025	2.351451	-0.064878
C	0.212346	1.109103	0.211468
N	-0.848028	1.118022	0.901270
C	-1.459745	-0.205093	0.838435
C	-1.348696	-0.850771	2.229758
C	-0.565486	-0.942055	-0.125288
O	-0.687627	-2.131358	-0.587805
N	0.428774	-0.163056	-0.457598
N	1.452000	-0.524632	-1.305667
C	2.737330	-0.686004	-0.700835
C	3.858669	-0.299087	-1.418513
C	5.117031	-0.502535	-0.877483
C	5.257345	-1.073411	0.378429
C	4.129531	-1.452362	1.088393
C	2.865398	-1.269248	0.549772
C	-2.872683	-0.197569	0.262284
C	-3.287402	0.851777	-0.549683
C	-4.541602	0.822504	-1.137585
C	-5.386767	-0.257256	-0.930790
C	-4.978332	-1.306365	-0.123530
C	-3.726600	-1.277696	0.474135
H	1.221438	4.542343	0.733815
H	0.479971	3.413167	1.895034
H	-0.409206	3.894511	0.424645
H	-0.322448	-0.789969	2.589904
H	-1.655397	-1.895128	2.228461
H	-1.990149	-0.295756	2.910144
H	1.454194	0.068462	-2.123573
H	3.752494	0.157561	-2.395754
H	5.991660	-0.203890	-1.439892
H	6.241489	-1.224059	0.800451
H	4.229994	-1.904521	2.066194
H	1.994044	-1.593732	1.105325
H	-2.638111	1.703012	-0.703771
H	-4.860782	1.649615	-1.757824
H	-6.365925	-0.276373	-1.390404
H	-5.638162	-2.144700	0.056356
H	-3.451030	-2.089299	1.137489
H	-1.544137	-2.512509	-0.343321

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	S2	1.798269
C1	H23	1.087493
C1	H25	1.086294
C1	H24	1.086224
S2	C3	1.719797
C3	N9	1.453575
C3	N4	1.265029
N4	C5	1.459034
C5	C6	1.537859
C5	C17	1.525910
C5	C7	1.507174
C6	H26	1.089306
C6	H27	1.088462
C6	H28	1.087395
C7	N9	1.306071
C7	O8	1.281906
O8	H40	0.968844
N9	N10	1.377298
N10	C11	1.429663
N10	H29	1.010315
C11	C12	1.386423
C11	C16	1.385855
C12	C13	1.384767
C12	H30	1.083882
C13	C14	1.386688
C13	H31	1.081882
C14	C15	1.385502
C14	H32	1.081359
C15	C16	1.386245
C15	H33	1.081959
C16	H34	1.083137
C17	C22	1.393101
C17	C18	1.390111
C18	C19	1.385461
C18	H35	1.081630
C19	C20	1.386705
C19	H36	1.081982
C20	C21	1.385322
C20	H37	1.081832
C21	C22	1.387393
C21	H38	1.081915
C22	H39	1.083825

Total SCF energy

	Value	Units
Total Energy	-1296.12778896	Eh
Nuclear Repulsion	1912.87049127	Eh
Electronic Energy	-3208.99828023	Eh
One Electron Energy	-5547.42986379	Eh
Two Electron Energy	2338.43158356	Eh
Potential Energy	-2586.87420715	Eh
Kinetic Energy	1290.74641819	Eh
Virial Ratio	2.00416919
Dispersion correction	-0.020413625	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.48473	2.68777	-0.79696
y	0.28963	-0.38109	-0.09146
z	5.72255	-5.66560	0.05696
μ [Debye]			2.04415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1296.12778896	Eh
Nuclear Repulsion	1912.87049127	Eh
Zero point vibrational energy	0.3263004	Eh
Dispersion correction	-0.020413625	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License