oryzalin_CONF4_gas

Title:	oryzalin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378406
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_CONF4_gas
S	-3.934630	0.045037	0.059774
O	-4.341299	1.333524	-0.457927
O	-4.408281	-1.211551	-0.477909
O	0.058104	-3.478615	-0.275758
O	0.224277	3.333212	0.414333
O	1.292054	-2.567687	1.222062
O	1.350240	2.540532	-1.226613
N	2.043952	-0.093920	-0.129174
N	0.473858	-2.527330	0.337083
N	0.569821	2.436960	-0.315206
N	-4.250746	0.036164	1.688734
C	2.845199	0.820384	0.675535
C	2.758609	-1.139772	-0.851284
C	0.684081	-0.063084	-0.065629
C	3.773615	0.109016	1.656768
C	3.804010	-0.600462	-1.823969
C	-0.116167	-1.223847	0.038611
C	-0.064535	1.136333	-0.102278
C	-2.161793	0.000394	0.001863
C	-1.496664	-1.210034	0.008675
C	-1.441346	1.179255	-0.027220
C	4.455647	1.117049	2.571153
C	3.215213	0.146788	-3.009027
H	2.173677	1.440705	1.270446
H	3.422782	1.498789	0.041038
H	3.234433	-1.837994	-0.158357
H	2.038035	-1.711706	-1.438912
H	3.196943	-0.608617	2.243760
H	4.535134	-0.463491	1.122290
H	4.530213	0.025892	-1.299595
H	4.369529	-1.466553	-2.177727
H	-2.045254	-2.142120	0.042373
H	-1.952038	2.132690	-0.057176
H	5.043475	1.839871	2.003253
H	3.728989	1.676364	3.162487
H	5.131184	0.620491	3.266426
H	2.647418	1.020024	-2.697659
H	3.999787	0.484647	-3.685640
H	2.545773	-0.497087	-3.582173
H	-4.659438	0.896723	2.024751
H	-4.748336	-0.787614	1.995734

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	1.659373
S1	O2	1.446925
S1	C19	1.774344
S1	O3	1.446534
O4	N9	1.205557
O5	N10	1.206190
O6	N9	1.205928
O7	N10	1.204344
N8	C13	1.458075
N8	C12	1.457911
N8	C14	1.361704
N9	C17	1.461603
N10	C18	1.462661
N11	H40	1.010197
N11	H41	1.010176
C12	H24	1.090715
C12	H25	1.093811
C12	C15	1.526702
C13	H27	1.091624
C13	H26	1.092735
C13	C16	1.526380
C14	C17	1.413730
C14	C18	1.414344
C15	H29	1.092402
C15	H28	1.091837
C15	C22	1.522300
C16	C23	1.519680
C16	H30	1.093004
C16	H31	1.093193
C17	C20	1.380891
C18	C21	1.379523
C19	C20	1.381151
C19	C21	1.381884
C20	H32	1.082068
C21	H33	1.082008
C22	H34	1.091111
C22	H35	1.091119
C22	H36	1.089185
C23	H37	1.087144
C23	H38	1.089729
C23	H39	1.091431

Total SCF energy

	Value	Units
Total Energy	-1536.57640563	Eh
Nuclear Repulsion	2312.46583104	Eh
Electronic Energy	-3849.04223667	Eh
One Electron Energy	-6699.71238342	Eh
Two Electron Energy	2850.67014675	Eh
Potential Energy	-3067.76092485	Eh
Kinetic Energy	1531.18451922	Eh
Virial Ratio	2.00352138
Dispersion correction	-0.023532033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.05586	-34.29627	0.75960
y	1.79276	-1.83025	-0.03748
z	1.83438	-0.63062	1.20376
μ [Debye]			3.61921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1536.57640563	Eh
Final Single Point Energy	-1536.59993766
Nuclear Repulsion	2312.46583104	Eh
Dispersion correction	-0.023532033	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License