thifensulfuron_CONF30_gas

Title:	thifensulfuron_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426129
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N5O6S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
thifensulfuron_CONF30_gas
S	-1.635005	-1.654959	-0.133537
S	-3.775456	2.044066	0.179682
O	-2.185931	-2.729139	0.651697
O	-1.445648	-1.788204	-1.557106
O	-1.845592	2.717478	-1.752443
O	-0.739915	-0.897439	2.615755
O	-0.439270	0.994121	-1.503159
O	3.521438	-0.665840	-2.038961
N	-0.126690	-1.251222	0.450718
N	1.407502	-0.515086	2.038773
N	3.591952	0.088164	1.844850
N	2.407762	-0.627281	-0.057759
N	4.661536	0.015082	-0.251892
C	-2.629732	-0.227848	0.215283
C	-2.518680	1.013147	-0.361960
C	-3.724999	-0.335722	1.099743
C	-4.429850	0.827242	1.171520
C	0.098145	-0.899835	1.753098
C	-1.482144	1.537131	-1.262498
C	2.501490	-0.351695	1.236792
C	4.645368	0.252748	1.049814
C	3.516972	-0.424052	-0.752796
C	5.911304	0.719915	1.683489
C	-0.917129	3.376684	-2.605537
C	2.325606	-1.131891	-2.657212
H	-3.963700	-1.230207	1.652243
H	0.613792	-1.086691	-0.236317
H	-5.304563	1.021029	1.772006
H	6.434852	-0.133940	2.118357
H	6.567084	1.175246	0.946520
H	5.705502	1.419086	2.490887
H	-1.390691	4.310383	-2.895377
H	0.019651	3.587578	-2.088770
H	-0.704437	2.783602	-3.494971
H	1.512511	-0.413530	-2.558930
H	2.006279	-2.090109	-2.245946
H	2.573517	-1.259598	-3.706929
H	1.557926	-0.272001	3.007244

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	1.774205
S1	N9	1.667145
S1	O4	1.442276
S1	O3	1.440130
S2	C15	1.713376
S2	C17	1.700775
O5	C24	1.422802
O5	C19	1.328668
O6	C18	1.202717
O7	C19	1.200152
O8	C25	1.424588
O8	C22	1.308702
N9	C18	1.367559
N9	H27	1.023426
N10	C18	1.394295
N10	C20	1.366265
N10	H38	1.009779
N11	C21	1.329983
N11	C20	1.323751
N12	C20	1.326874
N12	C22	1.324660
N13	C22	1.324300
N13	C21	1.323323
C14	C16	1.411919
C14	C15	1.373175
C15	C19	1.469672
C16	C17	1.361783
C16	H26	1.078118
C17	H28	1.078545
C21	C23	1.490766
C23	H29	1.091916
C23	H31	1.087698
C23	H30	1.086507
C24	H33	1.090450
C24	H34	1.089989
C24	H32	1.086307
C25	H36	1.090546
C25	H35	1.089415
C25	H37	1.086128

Total SCF energy

	Value	Units
Total Energy	-1986.77588068	Eh
Nuclear Repulsion	2719.49141491	Eh
Electronic Energy	-4706.26729559	Eh
One Electron Energy	-8135.87746427	Eh
Two Electron Energy	3429.61016869	Eh
Potential Energy	-3967.42086057	Eh
Kinetic Energy	1980.64497989	Eh
Virial Ratio	2.00309541
Dispersion correction	-0.020450316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.86914	-14.73571	0.13342
y	7.18416	-5.14211	2.04205
z	-5.01371	4.81326	-0.20045
μ [Debye]			5.22645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1986.77588068	Eh
Final Single Point Energy	-1986.79633099
Nuclear Repulsion	2719.49141491	Eh
Dispersion correction	-0.020450316	Eh

Report data

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