chlorsulfuron_CONF15_gas

Title:	chlorsulfuron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428286
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_CONF15_gas
Cl	1.228077	2.362887	0.786858
S	1.760484	0.343485	-1.717211
O	1.362222	1.637816	-2.213317
O	2.299004	-0.660468	-2.598738
O	1.309218	-2.146977	-0.128450
O	-5.300133	-1.746483	1.299278
N	0.383314	-0.242630	-0.966512
N	-0.886585	-1.787124	0.230776
N	-2.206479	0.026525	-0.386982
N	-3.088184	-1.810915	0.788627
N	-4.481284	-0.002074	0.189834
C	2.895620	0.534614	-0.362633
C	2.672824	1.433408	0.676514
C	4.055303	-0.226944	-0.383589
C	3.618374	1.574556	1.679709
C	5.000819	-0.080399	0.616239
C	0.357521	-1.431332	-0.294744
C	4.781344	0.822819	1.643499
C	-2.094238	-1.154551	0.199022
C	-3.430016	0.562900	-0.363528
C	-4.249420	-1.187284	0.750026
C	-3.591004	1.896363	-1.007542
C	-5.147815	-3.015449	1.918267
H	-0.469848	0.325172	-1.004645
H	4.207935	-0.937898	-1.182488
H	3.439071	2.272844	2.485196
H	5.902413	-0.676245	0.593326
H	5.514622	0.943553	2.429523
H	-4.632159	2.203230	-1.004537
H	-2.997585	2.640444	-0.475137
H	-3.218959	1.870806	-2.031328
H	-6.134707	-3.281305	2.286026
H	-4.446022	-2.974901	2.751633
H	-4.805655	-3.770736	1.210438
H	-0.882124	-2.675616	0.710076

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	1.721453
S2	C12	1.777624
S2	N7	1.674418
S2	O3	1.442230
S2	O4	1.440491
O5	C17	1.202301
O6	C23	1.420078
O6	C21	1.310870
N7	C17	1.365632
N7	H24	1.025543
N8	C17	1.396624
N8	C19	1.363665
N8	H35	1.009538
N9	C20	1.336148
N9	C19	1.323231
N10	C19	1.329051
N10	C21	1.318664
N11	C21	1.331277
N11	C20	1.315511
C12	C13	1.391868
C12	C14	1.387543
C13	C15	1.385781
C14	C16	1.383883
C14	H25	1.080274
C15	C18	1.385250
C15	H26	1.081002
C16	C18	1.385365
C16	H27	1.080939
C18	H28	1.081715
C20	C22	1.489562
C22	H30	1.090531
C22	H31	1.089591
C22	H29	1.085440
C23	H33	1.090255
C23	H34	1.090208
C23	H32	1.086224

Total SCF energy

	Value	Units
Total Energy	-1897.71079912	Eh
Nuclear Repulsion	2319.52779004	Eh
Electronic Energy	-4217.23858916	Eh
One Electron Energy	-7215.09350968	Eh
Two Electron Energy	2997.85492052	Eh
Potential Energy	-3789.79941237	Eh
Kinetic Energy	1892.08861325	Eh
Virial Ratio	2.00297142
Dispersion correction	-0.017240387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.77412	9.24137	-0.53275
y	-6.70178	6.26042	-0.44136
z	5.83780	-3.95122	1.88658
μ [Debye]			5.10756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.71079912	Eh
Final Single Point Energy	-1897.7280395
Nuclear Repulsion	2319.52779004	Eh
Dispersion correction	-0.017240387	Eh

Report data

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