cinosulfuron_CONF345_gas

Title:	cinosulfuron_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426853
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_CONF345_gas
S	-2.352259	-1.253223	0.891021
O	-1.385143	1.493922	0.788605
O	-1.945950	-0.933376	2.238365
O	-3.138704	-2.428498	0.613099
O	1.384830	3.603880	1.706200
O	-1.790415	-1.747673	-2.008732
O	4.948270	-1.231547	-2.349645
O	3.088841	-0.387925	1.649947
N	-0.899396	-1.340945	0.048243
N	0.446973	-1.557222	-1.848230
N	1.760209	-0.959064	-0.031275
N	2.692563	-1.407467	-2.149391
N	4.090589	-0.811183	-0.345762
C	-3.162569	0.132793	0.146107
C	-2.588789	1.408566	0.217142
C	-4.384505	-0.065033	-0.472185
C	-3.281904	2.484445	-0.327021
C	-0.735144	2.739961	0.908165
C	-5.069872	1.012368	-1.010329
C	-4.514786	2.277880	-0.929382
C	0.600398	2.451682	1.583802
C	-0.840687	-1.560712	-1.295785
C	1.666867	-1.297795	-1.305358
C	1.057581	4.419223	2.797657
C	3.868416	-1.153509	-1.610097
C	3.002677	-0.728974	0.387479
C	4.807468	-1.588342	-3.717250
C	4.376196	-0.110816	2.187438
H	-4.792420	-1.063791	-0.533720
H	-2.870980	3.483851	-0.289893
H	-0.045432	-1.097393	0.555080
H	-1.343301	3.433825	1.500481
H	-0.565377	3.193725	-0.075097
H	-6.024978	0.860081	-1.492397
H	-5.041268	3.126300	-1.346398
H	0.422143	1.969752	2.554618
H	1.158226	1.741343	0.971296
H	0.458804	-1.774594	-2.833909
H	0.073747	4.895482	2.706294
H	1.072923	3.865013	3.744660
H	1.804797	5.209822	2.853360
H	5.815233	-1.593079	-4.122716
H	4.198254	-0.866000	-4.260561
H	4.362345	-2.576579	-3.832174
H	4.206386	0.141156	3.230202
H	4.849762	0.727929	1.678165
H	5.033083	-0.977439	2.119599

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	1.769898
S1	N9	1.681898
S1	O3	1.443165
S1	O4	1.441183
O2	C18	1.410463
O2	C15	1.335148
O5	C24	1.401126
O5	C21	1.399241
O6	C22	1.202178
O7	C27	1.420377
O7	C25	1.311147
O8	C28	1.422311
O8	C26	1.310559
N9	C22	1.363142
N9	H31	1.022475
N10	C22	1.401169
N10	C23	1.360204
N10	H38	1.009432
N11	C26	1.331174
N11	C23	1.321643
N12	C23	1.332844
N12	C25	1.318318
N13	C25	1.328567
N13	C26	1.314516
C14	C15	1.400666
C14	C16	1.383672
C15	C17	1.390697
C16	C19	1.385684
C16	H29	1.080601
C17	C20	1.387626
C17	H30	1.081226
C18	C21	1.524225
C18	H32	1.096422
C18	H33	1.096142
C19	C20	1.384266
C19	H34	1.080652
C20	H35	1.082082
C21	H36	1.098415
C21	H37	1.091292
C24	H40	1.097360
C24	H39	1.096859
C24	H41	1.089257
C27	H43	1.090003
C27	H44	1.089933
C27	H42	1.086285
C28	H47	1.089559
C28	H46	1.089549
C28	H45	1.086132

Total SCF energy

	Value	Units
Total Energy	-1781.71959213	Eh
Nuclear Repulsion	3024.03695760	Eh
Electronic Energy	-4805.75654973	Eh
One Electron Energy	-8454.49389594	Eh
Two Electron Energy	3648.73734621	Eh
Potential Energy	-3557.07102602	Eh
Kinetic Energy	1775.35143389	Eh
Virial Ratio	2.00358698
Dispersion correction	-0.023919118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.81139	-10.04900	1.76239
y	21.41891	-19.56230	1.85661
z	3.61601	-4.42967	-0.81366
μ [Debye]			6.82749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71959213	Eh
Final Single Point Energy	-1781.74351125
Nuclear Repulsion	3024.0369576	Eh
Dispersion correction	-0.023919118	Eh

Report data

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