oryzalin_CONF2_gas

Title:	oryzalin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378412
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_CONF2_gas
S	-3.888078	0.065749	-0.030889
O	-4.355133	-1.204319	0.481153
O	-4.308873	1.340443	0.510008
O	0.127977	-3.281311	-0.899363
O	0.203262	3.268970	1.135472
O	1.305694	-2.753330	0.809113
O	1.347478	2.800388	-0.612342
N	2.100123	-0.014944	0.051939
N	0.521848	-2.499403	-0.069811
N	0.572289	2.518717	0.267418
N	-4.193652	0.056514	-1.662532
C	2.898219	0.865313	0.900623
C	2.837981	-0.889850	-0.855260
C	0.739500	0.010108	0.064046
C	3.984472	0.148619	1.698515
C	3.801906	-0.149719	-1.780009
C	-0.055730	-1.155305	-0.094367
C	-0.028726	1.185993	0.237331
C	-2.116289	0.044243	0.029282
C	-1.431862	-1.140956	-0.164883
C	-1.410804	1.203115	0.274030
C	3.458260	-0.806717	2.757453
C	3.109463	0.728598	-2.809942
H	2.237221	1.338550	1.628297
H	3.353486	1.663511	0.309491
H	3.377599	-1.655699	-0.292989
H	2.129383	-1.407821	-1.501998
H	4.682922	-0.365617	1.033939
H	4.571440	0.937555	2.176137
H	4.524755	0.434029	-1.205476
H	4.388731	-0.919754	-2.287726
H	-1.969931	-2.069362	-0.303574
H	-1.932290	2.135639	0.444951
H	2.887435	-1.624697	2.325190
H	4.278773	-1.240765	3.328371
H	2.807292	-0.288732	3.463807
H	2.506683	1.504903	-2.344455
H	3.837272	1.218512	-3.456322
H	2.451850	0.136838	-3.449239
H	-4.509805	0.946314	-2.022169
H	-4.778867	-0.716497	-1.947573

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	1.660036
S1	O3	1.447233
S1	C19	1.772941
S1	O2	1.446859
O4	N9	1.206097
O5	N10	1.205230
O6	N9	1.204741
O7	N10	1.205916
N8	C13	1.460447
N8	C12	1.460162
N8	C14	1.360907
N9	C17	1.463147
N10	C18	1.462285
N11	H40	1.010463
N11	H41	1.010580
C12	H25	1.092623
C12	C15	1.526508
C12	H24	1.091046
C13	H26	1.092639
C13	H27	1.090264
C13	C16	1.527123
C14	C17	1.419744
C14	C18	1.415240
C15	H29	1.093195
C15	H28	1.092672
C15	C22	1.520170
C16	H31	1.093204
C16	C23	1.520421
C16	H30	1.092410
C17	C20	1.378012
C18	C21	1.382671
C19	C20	1.382330
C19	C21	1.378621
C20	H32	1.081985
C21	H33	1.082018
C22	H35	1.089764
C22	H36	1.091331
C22	H34	1.087099
C23	H39	1.091483
C23	H38	1.089738
C23	H37	1.087507

Total SCF energy

	Value	Units
Total Energy	-1536.57567465	Eh
Nuclear Repulsion	2328.31060409	Eh
Electronic Energy	-3864.88627874	Eh
One Electron Energy	-6731.35030095	Eh
Two Electron Energy	2866.46402221	Eh
Potential Energy	-3067.74913763	Eh
Kinetic Energy	1531.17346297	Eh
Virial Ratio	2.00352815
Dispersion correction	-0.024309023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.94726	-32.10538	0.84189
y	-0.27965	0.34897	0.06932
z	-3.88023	2.59713	-1.28310
μ [Debye]			3.90472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.57567465	Eh
Final Single Point Energy	-1536.59998368
Nuclear Repulsion	2328.31060409	Eh
Dispersion correction	-0.024309023	Eh

Report data

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