benomyl_CONF42_gas

Title:	benomyl_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251952
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF42_gas
O	-0.676691	-2.753599	-0.502812
O	2.596694	2.451654	0.102711
O	0.555645	3.316617	0.399958
N	-0.859513	-0.493894	-0.283941
N	1.188973	-1.488427	-0.781068
N	-1.440081	1.575062	0.155964
N	0.890040	1.079362	-0.096843
C	2.749657	-2.981355	0.434534
C	2.123479	-2.584522	-0.899617
C	-2.257499	-0.470495	-0.177407
C	3.405222	-1.829442	1.192708
C	-2.611119	0.850086	0.095369
C	-0.377152	0.780596	-0.070710
C	-0.104970	-1.689536	-0.523975
C	-3.232739	-1.446440	-0.303629
C	-3.924353	1.248638	0.249973
C	4.502568	-1.112339	0.417084
C	-4.554841	-1.048770	-0.148914
C	-4.899719	0.271097	0.122771
C	1.270658	2.361132	0.155003
C	3.158276	3.728198	0.351031
H	3.492144	-3.761265	0.237870
H	1.981024	-3.439374	1.061895
H	1.615193	-3.439452	-1.343004
H	2.895366	-2.276194	-1.606850
H	2.644569	-1.104052	1.493724
H	3.821081	-2.225407	2.122269
H	1.543408	-0.539896	-0.665888
H	-2.981491	-2.473276	-0.507914
H	-4.179792	2.278433	0.459438
H	5.254536	-1.812416	0.048092
H	4.111180	-0.562942	-0.440257
H	5.011385	-0.383324	1.047171
H	-5.334629	-1.792118	-0.242070
H	-5.940645	0.540963	0.236262
H	2.911722	4.094968	1.348222
H	4.234831	3.599558	0.272399
H	2.829731	4.467457	-0.380715
H	-1.305488	2.559522	0.343137

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.208115
O2	C21	1.416546
O2	C20	1.330150
O3	C20	1.218277
N4	C14	1.434054
N4	C10	1.402235
N4	C13	1.379299
N5	C9	1.445261
N5	C14	1.334477
N5	H28	1.019118
N6	C12	1.378620
N6	C13	1.346245
N6	H39	1.011094
N7	C20	1.360599
N7	C13	1.302198
C8	C11	1.526924
C8	C9	1.526281
C8	H22	1.094634
C8	H23	1.092776
C9	H25	1.091354
C9	H24	1.088968
C10	C12	1.394055
C10	C15	1.385458
C11	C17	1.523154
C11	H26	1.093341
C11	H27	1.092616
C12	C16	1.381061
C15	C18	1.389256
C15	H29	1.076685
C16	C19	1.386761
C16	H30	1.081482
C17	H31	1.091659
C17	H32	1.090897
C17	H33	1.089664
C18	C19	1.390972
C18	H34	1.081348
C19	H35	1.081312
C21	H38	1.090824
C21	H36	1.090733
C21	H37	1.087061

Total SCF energy

	Value	Units
Total Energy	-989.18522794	Eh
Nuclear Repulsion	1720.40767261	Eh
Electronic Energy	-2709.59290054	Eh
One Electron Energy	-4763.20424340	Eh
Two Electron Energy	2053.61134285	Eh
Potential Energy	-1974.25821790	Eh
Kinetic Energy	985.07298996	Eh
Virial Ratio	2.00417455
Dispersion correction	-0.017407979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.11239	-20.97638	0.13600
y	-6.07857	6.76827	0.68970
z	3.25350	-3.15576	0.09773
μ [Debye]			1.80401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18522794	Eh
Final Single Point Energy	-989.20263591
Nuclear Repulsion	1720.40767261	Eh
Dispersion correction	-0.017407979	Eh

Report data

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