cinosulfuron_CONF151_gas

Title:	cinosulfuron_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426897
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF151_gas
S	-2.119034	-1.339740	-0.173450
O	-2.033841	1.526531	-0.913487
O	-2.542676	-2.562673	0.464744
O	-1.954046	-1.281894	-1.609121
O	0.428694	3.097598	-1.897294
O	-1.100748	-0.780186	2.615807
O	3.112750	-1.454518	-2.023257
O	5.521153	-0.288244	1.584953
N	-0.601195	-0.905433	0.397619
N	1.061936	-0.591738	1.997500
N	3.319196	-0.446657	1.803712
N	2.020625	-1.006617	-0.080515
N	4.358118	-0.871634	-0.275757
C	-3.172757	-0.042393	0.400194
C	-3.050030	1.266266	-0.085145
C	-4.168579	-0.376336	1.304305
C	-3.975337	2.217718	0.337073
C	-1.987969	2.775467	-1.578103
C	-5.077966	0.579266	1.722526
C	-4.976982	1.868576	1.229530
C	-0.792980	2.814390	-2.510604
C	-0.296633	-0.781053	1.722790
C	2.168347	-0.685611	1.205415
C	1.011386	2.037690	-1.189529
C	3.151488	-1.101826	-0.761747
C	4.374251	-0.544599	1.005334
C	1.862295	-1.810072	-2.601577
C	6.706504	-0.368207	0.804415
H	-4.227526	-1.387935	1.678475
H	-3.921995	3.237366	-0.016399
H	0.165241	-0.950957	-0.276133
H	-1.915883	3.602410	-0.862173
H	-2.902938	2.915248	-2.166577
H	-5.853906	0.316566	2.427140
H	-5.683117	2.625525	1.544493
H	-0.756712	1.877752	-3.086181
H	-0.968443	3.624271	-3.223196
H	1.257746	-0.403889	2.970401
H	0.985252	1.103292	-1.762213
H	2.054778	2.297473	-1.010360
H	0.533676	1.848105	-0.223287
H	2.089268	-2.123582	-3.616239
H	1.171234	-0.967060	-2.635349
H	1.387404	-2.632292	-2.065850
H	7.517682	-0.119437	1.482816
H	6.690552	0.339229	-0.024368
H	6.856709	-1.370088	0.403035

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	C14	1.767062
S1	N9	1.678862
S1	O4	1.446277
S1	O3	1.443028
O2	C18	1.415507
O2	C15	1.336611
O5	C24	1.401380
O5	C21	1.396010
O6	C22	1.201699
O7	C27	1.422853
O7	C25	1.310458
O8	C28	1.421510
O8	C26	1.310366
N9	C22	1.365396
N9	H31	1.021488
N10	C22	1.398934
N10	C23	1.363949
N10	H38	1.010032
N11	C26	1.326703
N11	C23	1.318906
N12	C23	1.333598
N12	C25	1.323629
N13	C26	1.322273
N13	C25	1.321034
C14	C15	1.401144
C14	C16	1.385856
C15	C17	1.392739
C16	C19	1.383860
C16	H29	1.080190
C17	C20	1.386244
C17	H30	1.080495
C18	C21	1.516269
C18	H33	1.096818
C18	H32	1.096169
C19	C20	1.384039
C19	H34	1.080544
C20	H35	1.082035
C21	H36	1.099952
C21	H37	1.092924
C24	H39	1.096243
C24	H41	1.094428
C24	H40	1.090071
C27	H43	1.090585
C27	H44	1.090216
C27	H42	1.085976
C28	H46	1.089771
C28	H47	1.089694
C28	H45	1.086335

Total SCF energy

	Value	Units
Total Energy	-1781.71778105	Eh
Nuclear Repulsion	3071.39128848	Eh
Electronic Energy	-4853.10906953	Eh
One Electron Energy	-8548.59155567	Eh
Two Electron Energy	3695.48248614	Eh
Potential Energy	-3557.07275617	Eh
Kinetic Energy	1775.35497512	Eh
Virial Ratio	2.00358396
Dispersion correction	-0.027289065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.21132	-3.56427	0.64705
y	13.66959	-12.32420	1.34540
z	-10.74092	10.10752	-0.63340
μ [Debye]			4.12206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71778105	Eh
Final Single Point Energy	-1781.74507012
Nuclear Repulsion	3071.39128848	Eh
Dispersion correction	-0.027289065	Eh

Report data

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