oryzalin_CONF3_gas

Title:	oryzalin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378409
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_CONF3_gas
S	-3.788754	0.115816	-0.040495
O	-4.291214	-0.878206	0.882606
O	-4.135018	1.518242	0.042364
O	0.080644	-3.304079	1.270891
O	1.565117	2.727621	0.374918
O	1.384141	-2.871050	-0.374754
O	0.497093	2.941672	-1.469164
N	2.175330	-0.168057	0.241623
N	0.542315	-2.569259	0.433663
N	0.794931	2.340299	-0.466571
N	-4.145273	-0.415558	-1.571226
C	3.076990	0.365298	-0.774451
C	2.807602	-0.921645	1.317393
C	0.819914	-0.102238	0.118922
C	2.626061	0.107699	-2.207727
C	3.691051	-0.056567	2.213153
C	-0.016614	-1.220922	0.339428
C	0.116230	1.066891	-0.240161
C	-2.017867	0.023904	0.002000
C	-1.394106	-1.158707	0.353150
C	-1.260178	1.128368	-0.334184
C	3.655421	0.629636	-3.199653
C	2.907607	0.912577	3.083773
H	4.025786	-0.156623	-0.630662
H	3.301852	1.424520	-0.621370
H	2.040383	-1.361771	1.956275
H	3.392624	-1.745917	0.898304
H	2.474880	-0.965509	-2.340075
H	1.665187	0.581642	-2.419102
H	4.265205	-0.739857	2.844758
H	4.428766	0.482923	1.613478
H	-1.973096	-2.041741	0.589491
H	-1.739771	2.059315	-0.606405
H	3.790470	1.707609	-3.100886
H	4.628676	0.158221	-3.053844
H	3.346229	0.431280	-4.224857
H	2.215169	0.379875	3.738213
H	3.575128	1.493133	3.720053
H	2.330026	1.614539	2.486782
H	-4.485670	0.310543	-2.185782
H	-4.717373	-1.248260	-1.583114

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	C19	1.773780
S1	O3	1.446915
S1	N11	1.659097
S1	O2	1.446603
O4	N9	1.205840
O5	N10	1.204703
O6	N9	1.205523
O7	N10	1.206462
N8	C12	1.459406
N8	C13	1.457719
N8	C14	1.362549
N9	C17	1.462633
N10	C18	1.460638
N11	H41	1.010362
N11	H40	1.010333
C12	H25	1.093594
C12	C15	1.524459
C12	H24	1.092378
C13	H27	1.094217
C13	C16	1.526836
C13	H26	1.091103
C14	C17	1.414163
C14	C18	1.411019
C15	H29	1.092053
C15	H28	1.091855
C15	C22	1.521814
C16	H30	1.093372
C16	H31	1.093107
C16	C23	1.520199
C17	C20	1.378965
C18	C21	1.380985
C19	C21	1.380925
C19	C20	1.382372
C20	H32	1.082052
C21	H33	1.082024
C22	H34	1.090880
C22	H36	1.089031
C22	H35	1.091200
C23	H38	1.089716
C23	H39	1.087543
C23	H37	1.091574

Total SCF energy

	Value	Units
Total Energy	-1536.57467963	Eh
Nuclear Repulsion	2331.88421682	Eh
Electronic Energy	-3868.45889645	Eh
One Electron Energy	-6738.57811435	Eh
Two Electron Energy	2870.11921790	Eh
Potential Energy	-3067.76689586	Eh
Kinetic Energy	1531.19221624	Eh
Virial Ratio	2.00351521
Dispersion correction	-0.024230733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.36827	-29.77015	0.59813
y	1.92785	-2.30375	-0.37590
z	-2.55609	1.45296	-1.10313
μ [Debye]			3.32961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.57467963	Eh
Final Single Point Energy	-1536.59891036
Nuclear Repulsion	2331.88421682	Eh
Dispersion correction	-0.024230733	Eh

Report data

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