oryzalin_CONF1_gas

Title:	oryzalin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378414
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_CONF1_gas
S	-3.758454	0.050558	-0.073447
O	-4.156488	1.343341	-0.586472
O	-4.213542	-1.202504	-0.635327
O	1.363583	-2.726369	1.053433
O	1.555297	2.567855	-1.135187
O	0.260555	-3.415066	-0.650094
O	0.371248	3.336942	0.474525
N	2.226181	-0.103051	-0.024658
N	0.622045	-2.559067	0.117966
N	0.747377	2.447929	-0.248685
N	-4.114852	0.025444	1.546628
C	2.988946	-1.095783	-0.774938
C	3.028548	0.806707	0.791119
C	0.866458	-0.059858	-0.058037
C	3.958628	-0.486330	-1.785871
C	2.479197	1.106036	2.182633
C	0.056618	-1.221785	-0.063116
C	0.117531	1.141009	-0.075810
C	-1.985404	0.009553	-0.086740
C	-1.320344	-1.200196	-0.136417
C	-1.262535	1.184393	-0.039742
C	3.270457	0.145926	-2.985200
C	2.414549	-0.108541	3.094789
H	2.309586	-1.730274	-1.343749
H	3.532994	-1.740306	-0.078813
H	3.987089	0.301211	0.930513
H	3.261606	1.733833	0.262090
H	4.618679	0.236625	-1.300470
H	4.608625	-1.299357	-2.120420
H	3.149202	1.854145	2.613469
H	1.502342	1.590783	2.147883
H	-1.871908	-2.129917	-0.185131
H	-1.769959	2.139934	-0.044330
H	2.616166	0.963386	-2.692418
H	4.001998	0.544640	-3.687717
H	2.668615	-0.588902	-3.523155
H	3.389690	-0.590717	3.180405
H	2.103723	0.182684	4.097821
H	1.711614	-0.857123	2.736625
H	-4.604532	-0.809143	1.836650
H	-4.547916	0.876409	1.876431

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	1.659004
S1	O2	1.446691
S1	C19	1.773574
S1	O3	1.446713
O4	N9	1.205391
O5	N10	1.205406
O6	N9	1.205539
O7	N10	1.206172
N8	C12	1.459537
N8	C13	1.461829
N8	C14	1.360818
N9	C17	1.463155
N10	C18	1.461038
N11	H41	1.010176
N11	H40	1.010166
C12	H25	1.093612
C12	C15	1.527646
C12	H24	1.089796
C13	C16	1.525679
C13	H26	1.092592
C13	H27	1.092589
C14	C17	1.416312
C14	C18	1.415376
C15	C22	1.520433
C15	H29	1.093358
C15	H28	1.092678
C16	H30	1.092792
C16	C23	1.520331
C16	H31	1.091070
C17	C20	1.379081
C18	C21	1.381219
C19	C20	1.381400
C19	C21	1.380216
C20	H32	1.082117
C21	H33	1.081924
C22	H35	1.089796
C22	H34	1.087225
C22	H36	1.091596
C23	H37	1.091203
C23	H39	1.087554
C23	H38	1.089724

Total SCF energy

	Value	Units
Total Energy	-1536.57399522	Eh
Nuclear Repulsion	2347.68057612	Eh
Electronic Energy	-3884.25457134	Eh
One Electron Energy	-6770.11833990	Eh
Two Electron Energy	2885.86376856	Eh
Potential Energy	-3067.76243637	Eh
Kinetic Energy	1531.18844115	Eh
Virial Ratio	2.00351724
Dispersion correction	-0.025013725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.73029	-28.05220	0.67808
y	0.59368	-0.60607	-0.01239
z	4.45342	-3.14961	1.30381
μ [Debye]			3.73555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.57399522	Eh
Final Single Point Energy	-1536.59900894
Nuclear Repulsion	2347.68057612	Eh
Dispersion correction	-0.025013725	Eh

Report data

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