metazosulfuron_CONF11_gas

Title:	metazosulfuron_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430004
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18ClN7O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
metazosulfuron_CONF11_gas
Cl	-4.106555	2.107152	0.903697
S	-1.079979	-1.834536	-1.525936
O	-1.689698	2.544831	-1.166637
O	0.943650	2.047623	-0.552828
O	-0.655734	-0.999421	-2.625667
O	-1.605716	-3.156805	-1.746519
O	-0.813825	-2.767668	1.284459
O	4.936342	0.322294	3.047988
O	3.879806	0.370347	-1.474701
N	-3.433625	-1.422525	-0.119582
N	-4.181467	-0.477437	0.424419
N	0.246612	-1.898653	-0.533474
N	-0.041049	1.131985	-0.276238
N	1.251315	-1.896307	1.557008
N	3.094489	-0.795012	2.300570
N	2.573609	-0.782011	0.000792
C	-2.277384	-0.924698	-0.599594
C	-2.276142	0.434195	-0.346920
C	-0.744370	3.612627	-1.219633
C	-1.235081	1.418495	-0.613925
C	0.603816	2.996485	-1.540742
C	-3.502492	0.637423	0.294834
C	-0.761869	4.410604	0.070348
C	-3.931805	-2.785986	-0.108426
C	0.148809	-2.231541	0.792827
C	2.351072	-1.120173	1.258453
C	4.150570	-0.036620	2.047350
C	3.624063	-0.005266	-0.235807
C	4.478068	0.410288	0.772953
C	4.609418	-0.123683	4.354147
C	3.034774	-0.093921	-2.517383
H	-1.066252	4.244225	-2.050534
H	1.399056	3.742561	-1.536417
H	0.574051	2.526725	-2.532423
H	-0.400918	3.829797	0.918691
H	-1.771200	4.752529	0.294418
H	-0.124410	5.289822	-0.028730
H	-4.830150	-2.775967	0.498880
H	-3.194721	-3.451441	0.328048
H	-4.173377	-3.119113	-1.114062
H	1.046858	-1.307564	-0.797627
H	1.152527	-2.120942	2.535610
H	5.337835	1.033681	0.582439
H	4.619062	-1.211724	4.425306
H	3.630277	0.235633	4.671810
H	5.375812	0.288315	5.005272
H	3.044111	-1.182345	-2.591601
H	3.441613	0.326954	-3.433028
H	2.005692	0.242965	-2.393428

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	C22	1.701678
S2	N12	1.657991
S2	O6	1.439948
S2	O5	1.444579
S2	C17	1.766265
O3	C20	1.334466
O3	C19	1.427110
O4	C21	1.411312
O4	N13	1.372781
O7	C25	1.206565
O8	C27	1.321943
O8	C30	1.418389
O9	C31	1.420144
O9	C28	1.319601
N10	C24	1.451666
N10	C17	1.347270
N10	N11	1.322269
N11	C22	1.311759
N12	H41	1.029348
N12	C25	1.370932
N13	C20	1.273512
N14	H42	1.008901
N14	C26	1.378762
N14	C25	1.382705
N15	C27	1.324608
N15	C26	1.320760
N16	C26	1.321207
N16	C28	1.327692
C17	C18	1.382185
C18	C20	1.457376
C18	C22	1.398958
C19	H32	1.092209
C19	C23	1.516946
C19	C21	1.516690
C21	H33	1.090438
C21	H34	1.097721
C23	H37	1.090502
C23	H36	1.088976
C23	H35	1.089637
C24	H39	1.084727
C24	H38	1.084410
C24	H40	1.086570
C27	C29	1.389629
C28	C29	1.385499
C29	H43	1.078941
C30	H45	1.090291
C30	H44	1.090408
C30	H46	1.086769
C31	H47	1.090991
C31	H48	1.086766
C31	H49	1.089893

Total SCF energy

	Value	Units
Total Energy	-2350.77791020	Eh
Nuclear Repulsion	3894.09571964	Eh
Electronic Energy	-6244.87362984	Eh
One Electron Energy	-10975.44151121	Eh
Two Electron Energy	4730.56788137	Eh
Potential Energy	-4694.24987694	Eh
Kinetic Energy	2343.47196674	Eh
Virial Ratio	2.00311757
Dispersion correction	-0.032245367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.41129	-18.92522	1.48607
y	7.99537	-6.49582	1.49955
z	1.08066	-0.72065	0.36001
μ [Debye]			5.44365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2350.7779102	Eh
Final Single Point Energy	-2350.81015557
Nuclear Repulsion	3894.09571964	Eh
Dispersion correction	-0.032245367	Eh

Report data

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