oryzalin_CONF21_gas

Title:	oryzalin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378411
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18N4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
oryzalin_CONF21_gas
S	-3.937973	0.008484	-0.257165
O	-4.315214	1.293623	-0.796707
O	-4.351647	-1.258510	-0.812410
O	0.166374	-3.441622	-0.535333
O	1.427928	2.605283	-0.975323
O	1.174095	-2.639800	1.180578
O	0.141031	3.308424	0.586928
N	2.045956	-0.076195	0.038062
N	0.475884	-2.540197	0.202220
N	0.564455	2.452378	-0.150144
N	-4.450815	0.007879	1.305953
C	2.833341	-1.074489	-0.676581
C	2.761697	0.792365	0.964374
C	0.685952	-0.056087	-0.024011
C	3.966356	-0.477681	-1.506988
C	3.592639	0.025051	1.990228
C	-0.105906	-1.225464	-0.060810
C	-0.071471	1.138056	-0.062188
C	-2.158804	-0.018837	-0.194638
C	-1.478783	-1.221989	-0.207415
C	-1.449987	1.165606	-0.105253
C	3.495689	0.346439	-2.694372
C	4.176819	0.976619	3.025478
H	2.175694	-1.604958	-1.367618
H	3.243055	-1.816448	0.013241
H	3.396705	1.501620	0.425711
H	2.034466	1.382486	1.523737
H	4.638501	0.110113	-0.876602
H	4.564600	-1.322340	-1.858668
H	2.964195	-0.724868	2.474696
H	4.405358	-0.516669	1.500689
H	-2.016237	-2.158813	-0.281115
H	-1.967164	2.115968	-0.136145
H	4.342972	0.718940	-3.269642
H	2.883277	-0.254921	-3.368508
H	2.902339	1.203422	-2.385484
H	4.787501	0.439707	3.750012
H	4.809717	1.734471	2.561407
H	3.392384	1.496349	3.577770
H	-4.305165	-0.844646	1.825742
H	-4.290181	0.854615	1.830907

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	N11	1.645097
S1	O2	1.443952
S1	C19	1.780477
S1	O3	1.443848
O4	N9	1.205134
O5	N10	1.204112
O6	N9	1.206070
O7	N10	1.206390
N8	C12	1.458520
N8	C13	1.457647
N8	C14	1.361568
N9	C17	1.461570
N10	C18	1.462730
N11	H41	1.009129
N11	H40	1.009056
C12	H25	1.092805
C12	H24	1.091526
C12	C15	1.526263
C13	H27	1.090869
C13	H26	1.093817
C13	C16	1.526962
C14	C17	1.412741
C14	C18	1.414611
C15	H28	1.093008
C15	H29	1.093171
C15	C22	1.520060
C16	H31	1.092530
C16	H30	1.091801
C16	C23	1.522659
C17	C20	1.380687
C18	C21	1.379464
C19	C20	1.382088
C19	C21	1.383227
C20	H32	1.082556
C21	H33	1.082411
C22	H34	1.089762
C22	H36	1.087150
C22	H35	1.091394
C23	H37	1.089108
C23	H39	1.091093
C23	H38	1.090991

Total SCF energy

	Value	Units
Total Energy	-1536.57553781	Eh
Nuclear Repulsion	2312.85963516	Eh
Electronic Energy	-3849.43517297	Eh
One Electron Energy	-6700.12971124	Eh
Two Electron Energy	2850.69453827	Eh
Potential Energy	-3067.76031272	Eh
Kinetic Energy	1531.18477491	Eh
Virial Ratio	2.00352065
Dispersion correction	-0.023725213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.83544	-34.44693	1.38850
y	2.03389	-2.09527	-0.06138
z	5.51698	-4.02735	1.48963
μ [Debye]			5.17848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.57553781	Eh
Final Single Point Energy	-1536.59926302
Nuclear Repulsion	2312.85963516	Eh
Dispersion correction	-0.023725213	Eh

Report data

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