chlorsulfuron_CONF4_gas

Title:	chlorsulfuron_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428283
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H12ClN5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
chlorsulfuron_CONF4_gas
Cl	1.118371	-0.268150	2.168804
S	1.765027	-1.257115	-0.880273
O	2.325029	-1.407145	-2.197934
O	1.480774	-2.407118	-0.054526
O	0.999276	1.384100	-2.099603
O	-3.372055	-1.830990	1.112108
N	0.297708	-0.463521	-0.965042
N	-1.153485	1.294499	-1.421772
N	-3.313069	1.638656	-0.790340
N	-2.211480	-0.335196	-0.143631
N	-4.436449	0.034549	0.518728
C	2.784218	-0.102988	0.008936
C	2.514825	0.278924	1.319768
C	3.898010	0.405228	-0.644426
C	3.366568	1.155189	1.972688
C	4.751131	1.275774	0.010798
C	0.133180	0.765792	-1.541433
C	4.484901	1.646041	1.318928
C	-2.258887	0.840645	-0.760436
C	-4.376712	1.185827	-0.131643
C	-3.327389	-0.686504	0.476974
C	-5.598828	2.038994	-0.147735
C	-2.222497	-2.669675	1.102207
H	-0.492020	-0.870485	-0.455368
H	4.086267	0.121457	-1.669589
H	3.149581	1.451119	2.989478
H	5.616839	1.667768	-0.504146
H	5.144521	2.328357	1.837814
H	-6.298289	1.727882	0.622764
H	-5.336947	3.087254	-0.017359
H	-6.092786	1.949804	-1.117193
H	-2.492547	-3.541764	1.690043
H	-1.357686	-2.184487	1.555646
H	-1.960336	-2.984820	0.091660
H	-1.266005	2.199037	-1.856379

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.723437
S2	C12	1.778047
S2	N7	1.670330
S2	O4	1.444010
S2	O3	1.439563
O5	C17	1.201658
O6	C23	1.423016
O6	C21	1.309671
N7	C17	1.367665
N7	H24	1.024235
N8	C17	1.396194
N8	C19	1.365746
N8	H35	1.009818
N9	C20	1.330516
N9	C19	1.322503
N10	C19	1.328645
N10	C21	1.324319
N11	C20	1.323628
N11	C21	1.323509
C12	C13	1.391657
C12	C14	1.387695
C13	C15	1.385500
C14	C16	1.383830
C14	H25	1.080243
C15	C18	1.385282
C15	H26	1.080981
C16	C18	1.385345
C16	H27	1.080869
C18	H28	1.081617
C20	C22	1.490544
C22	H31	1.091695
C22	H30	1.088315
C22	H29	1.086142
C23	H34	1.090527
C23	H33	1.090373
C23	H32	1.085826

Total SCF energy

	Value	Units
Total Energy	-1897.71000276	Eh
Nuclear Repulsion	2368.28128965	Eh
Electronic Energy	-4265.99129242	Eh
One Electron Energy	-7312.17615776	Eh
Two Electron Energy	3046.18486535	Eh
Potential Energy	-3789.79645014	Eh
Kinetic Energy	1892.08644738	Eh
Virial Ratio	2.00297215
Dispersion correction	-0.018890206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.72088	8.48066	-0.24022
y	5.23964	-4.07873	1.16091
z	0.11677	0.87110	0.98787
μ [Debye]			3.92238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.71000276	Eh
Final Single Point Energy	-1897.72889297
Nuclear Repulsion	2368.28128965	Eh
Dispersion correction	-0.018890206	Eh

Report data

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